2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate

C27H35Cl2N7O5 — CID 158813714

IUPAC2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate
SMILESCC=C1C(=O)Cc2cnc(Cl)nc2N1C(C)C.CC=C1C(=O)N(C)c2cnc(Cl)nc2N1C(C)C.COC(=O)OC
InChIInChI=1S/C12H15ClN4O.C12H14ClN3O.C3H6O3/c1-5-8-11(18)16(4)9-6-14-12(13)15-10(9)17(8)7(2)3;1-4-9-10(17)5-8-6-14-12(13)15-11(8)16(9)7(2)3;1-5-3(4)6-2/h5-7H,1-4H3;4,6-7H,5H2,1-3H3;1-2H3
InChIKeyIUZSPAOIENZWTG-UHFFFAOYSA-N
MW608.53 g/mol
LogP5.00
Rot. Bonds2

About 2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate

2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate (PubChem CID 158813714) has the molecular formula C27H35Cl2N7O5 and a molecular weight of 608.53 g/mol. Its IUPAC name is 2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate.

Molecular Properties

Compound Name2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate
PubChem CID158813714
Molecular FormulaC27H35Cl2N7O5
Molecular Weight608.53 g/mol
Exact Mass607.21
IUPAC Name2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate
SMILESCC=C1C(=O)Cc2cnc(Cl)nc2N1C(C)C.CC=C1C(=O)N(C)c2cnc(Cl)nc2N1C(C)C.COC(=O)OC
InChIInChI=1S/C12H15ClN4O.C12H14ClN3O.C3H6O3/c1-5-8-11(18)16(4)9-6-14-12(13)15-10(9)17(8)7(2)3;1-4-9-10(17)5-8-6-14-12(13)15-11(8)16(9)7(2)3;1-5-3(4)6-2/h5-7H,1-4H3;4,6-7H,5H2,1-3H3;1-2H3
InChIKeyIUZSPAOIENZWTG-UHFFFAOYSA-N
XLogP5.00
TPSA130.95 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate with MolForge

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Related Compounds

2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 58415666
2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 86637523
2'-chloro-5'-methyl-6'-oxospiro[piperidine-4,7'-pyrrolo[3,2-d]pyrimidine]-1-carboxylic acid
CID 175291268
2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362927
13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155721806
13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287660
2-chloro-5-propan-2-yl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
CID 86651570
(6aS)-2-chloro-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 91827947
(7R)-2-chloro-8-(cyclopropylmethyl)-7-ethyl-5-methyl-7H-pteridin-6-one
CID 58405336
7-chloro-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 25241864
6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one
CID 137497327
2-chloro-4'-methoxy-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]
CID 164568769

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate?
The IUPAC name of 2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate (CID 158813714) is 2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate.
What is the SMILES notation for 2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate?
The canonical SMILES for 2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate is CC=C1C(=O)Cc2cnc(Cl)nc2N1C(C)C.CC=C1C(=O)N(C)c2cnc(Cl)nc2N1C(C)C.COC(=O)OC.
What is the InChIKey of 2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate?
The InChIKey is IUZSPAOIENZWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O.C12H14ClN3O.C3H6O3/c1-5-8-11(18)16(4)9-6-14-12(13)15-10(9)17(8)7(2)3;1-4-9-10(17)5-8-6-14-12(13)15-11(8)16(9)7(2)3;1-5-3(4)6-2/h5-7H,1-4H3;4,6-7H,5H2,1-3H3;1-2H3.
What are the key properties of 2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate?
2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate has a molecular weight of 608.53 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-ethylidene-5-methyl-8-propan-2-ylpteridin-6-one;2-chloro-7-ethylidene-8-propan-2-yl-5H-pyrido[2,3-d]pyrimidin-6-one;dimethyl carbonate is sourced from PubChem (CID 158813714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).