6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C18H18FN5O3 — CID 97104515

IUPAC6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(NC[C@H]3CCCO3)ncc2c(=O)n1Cc1ccccc1F
InChIInChI=1S/C18H18FN5O3/c19-14-6-2-1-4-11(14)10-24-16(25)13-9-21-17(22-15(13)23-18(24)26)20-8-12-5-3-7-27-12/h1-2,4,6,9,12H,3,5,7-8,10H2,(H2,20,21,22,23,26)/t12-/m1/s1
InChIKeySZHXQXGYUODKSR-GFCCVEGCSA-N
MW371.37 g/mol
LogP1.26
Rot. Bonds5

About 6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 97104515) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID97104515
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Name6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(NC[C@H]3CCCO3)ncc2c(=O)n1Cc1ccccc1F
InChIInChI=1S/C18H18FN5O3/c19-14-6-2-1-4-11(14)10-24-16(25)13-9-21-17(22-15(13)23-18(24)26)20-8-12-5-3-7-27-12/h1-2,4,6,9,12H,3,5,7-8,10H2,(H2,20,21,22,23,26)/t12-/m1/s1
InChIKeySZHXQXGYUODKSR-GFCCVEGCSA-N
XLogP1.26
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2-methoxyphenyl)-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 95183335
9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
CID 59705266
5-amino-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407721
2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333319
5-(dimethylamino)-11-(oxolan-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408388
2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one
CID 59705205
N-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethylamino)pyridine-2-carboxamide
CID 109206922
6-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880618
2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46003806
1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione
CID 141079792
N-(2-fluorophenyl)-5-(oxolan-2-ylmethylamino)pyridine-2-carboxamide
CID 109185196
5-[(2-fluorophenyl)methylamino]-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 109184938

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 97104515) is 6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is O=c1[nH]c2nc(NC[C@H]3CCCO3)ncc2c(=O)n1Cc1ccccc1F.
What is the InChIKey of 6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is SZHXQXGYUODKSR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18FN5O3/c19-14-6-2-1-4-11(14)10-24-16(25)13-9-21-17(22-15(13)23-18(24)26)20-8-12-5-3-7-27-12/h1-2,4,6,9,12H,3,5,7-8,10H2,(H2,20,21,22,23,26)/t12-/m1/s1.
What are the key properties of 6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 371.37 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 97104515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).