2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one

C21H28N4O — CID 54582017

IUPAC2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCN(CC)c1nc2c(c(-c3c(C)cc(C)cc3C)cn2C)c(=O)n1C
InChIInChI=1S/C21H28N4O/c1-8-25(9-2)21-22-19-18(20(26)24(21)7)16(12-23(19)6)17-14(4)10-13(3)11-15(17)5/h10-12H,8-9H2,1-7H3
InChIKeyNFUGMSLRPOAPFB-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.71
Rot. Bonds4

About 2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one

2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 54582017) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID54582017
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCN(CC)c1nc2c(c(-c3c(C)cc(C)cc3C)cn2C)c(=O)n1C
InChIInChI=1S/C21H28N4O/c1-8-25(9-2)21-22-19-18(20(26)24(21)7)16(12-23(19)6)17-14(4)10-13(3)11-15(17)5/h10-12H,8-9H2,1-7H3
InChIKeyNFUGMSLRPOAPFB-UHFFFAOYSA-N
XLogP3.71
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 54582017) is 2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one is CCN(CC)c1nc2c(c(-c3c(C)cc(C)cc3C)cn2C)c(=O)n1C.
What is the InChIKey of 2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is NFUGMSLRPOAPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-8-25(9-2)21-22-19-18(20(26)24(21)7)16(12-23(19)6)17-14(4)10-13(3)11-15(17)5/h10-12H,8-9H2,1-7H3.
What are the key properties of 2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 352.48 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 54582017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).