4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione

C46H36ClN13O7 — CID 159181841

IUPAC4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(OCc2ccccc2)c2ncncc12.O=c1nc(Cl)c2cncnc2n1OCc1ccccc1.O=c1nc(NCc2ccccc2)c2cncnc2n1OCc1ccccc1
InChIInChI=1S/C20H17N5O2.C13H9ClN4O2.C13H10N4O3/c26-20-24-18(22-11-15-7-3-1-4-8-15)17-12-21-14-23-19(17)25(20)27-13-16-9-5-2-6-10-16;14-11-10-6-15-8-16-12(10)18(13(19)17-11)20-7-9-4-2-1-3-5-9;18-12-10-6-14-8-15-11(10)17(13(19)16-12)20-7-9-4-2-1-3-5-9/h1-10,12,14H,11,13H2,(H,22,24,26);1-6,8H,7H2;1-6,8H,7H2,(H,16,18,19)
InChIKeyKMZNCKVAUIPSRR-UHFFFAOYSA-N
MW918.33 g/mol
LogP4.00
Rot. Bonds12

About 4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione

4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 159181841) has the molecular formula C46H36ClN13O7 and a molecular weight of 918.33 g/mol. Its IUPAC name is 4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID159181841
Molecular FormulaC46H36ClN13O7
Molecular Weight918.33 g/mol
Exact Mass917.25
IUPAC Name4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(OCc2ccccc2)c2ncncc12.O=c1nc(Cl)c2cncnc2n1OCc1ccccc1.O=c1nc(NCc2ccccc2)c2cncnc2n1OCc1ccccc1
InChIInChI=1S/C20H17N5O2.C13H9ClN4O2.C13H10N4O3/c26-20-24-18(22-11-15-7-3-1-4-8-15)17-12-21-14-23-19(17)25(20)27-13-16-9-5-2-6-10-16;14-11-10-6-15-8-16-12(10)18(13(19)17-11)20-7-9-4-2-1-3-5-9;18-12-10-6-14-8-15-11(10)17(13(19)16-12)20-7-9-4-2-1-3-5-9/h1-10,12,14H,11,13H2,(H,22,24,26);1-6,8H,7H2;1-6,8H,7H2,(H,16,18,19)
InChIKeyKMZNCKVAUIPSRR-UHFFFAOYSA-N
XLogP4.00
TPSA241.70 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.33
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze 4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[(4-bromophenyl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;8-phenylmethoxy-5-[(4-phenylphenyl)methylamino]pyrido[2,3-d]pyrimidin-7-one
CID 159495677
ethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 158099982
6-(ethylamino)-3-phenylmethoxy-1H-pyrimidine-2,4-dione
CID 134207868
8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712
[4-(benzylamino)pyrimidin-5-yl]methanol
CID 28905189
1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 67453942
2-[[8-(benzylamino)purin-9-yl]amino]ethanol
CID 54452336
8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one
CID 170683426
1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138989665
3-phenylmethoxy-6-(propan-2-ylamino)-1H-pyrimidine-2,4-dione
CID 134207888
2-N,4-N-dibenzyl-6-chloroquinazoline-2,4-diamine
CID 46224520
N-benzyl-2-chloro-5-ethylpyrimidin-4-amine
CID 122630775

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione (CID 159181841) is 4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(OCc2ccccc2)c2ncncc12.O=c1nc(Cl)c2cncnc2n1OCc1ccccc1.O=c1nc(NCc2ccccc2)c2cncnc2n1OCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is KMZNCKVAUIPSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2.C13H9ClN4O2.C13H10N4O3/c26-20-24-18(22-11-15-7-3-1-4-8-15)17-12-21-14-23-19(17)25(20)27-13-16-9-5-2-6-10-16;14-11-10-6-15-8-16-12(10)18(13(19)17-11)20-7-9-4-2-1-3-5-9;18-12-10-6-14-8-15-11(10)17(13(19)16-12)20-7-9-4-2-1-3-5-9/h1-10,12,14H,11,13H2,(H,22,24,26);1-6,8H,7H2;1-6,8H,7H2,(H,16,18,19).
What are the key properties of 4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione?
4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 918.33 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;4-chloro-1-phenylmethoxypyrimido[4,5-d]pyrimidin-2-one;1-phenylmethoxypyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159181841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).