N-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide

C16H16N4O3 — CID 135982359

IUPACN-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3[nH]c(C)cc3c(=O)[nH]2)c1
InChIInChI=1S/C16H16N4O3/c1-9-6-12-13(18-9)19-14(20-15(12)21)16(22)17-8-10-4-3-5-11(7-10)23-2/h3-7H,8H2,1-2H3,(H,17,22)(H2,18,19,20,21)
InChIKeyTYPCKUZMTVATJX-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.50
Rot. Bonds4

About N-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide

N-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 135982359) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide
PubChem CID135982359
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC NameN-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3[nH]c(C)cc3c(=O)[nH]2)c1
InChIInChI=1S/C16H16N4O3/c1-9-6-12-13(18-9)19-14(20-15(12)21)16(22)17-8-10-4-3-5-11(7-10)23-2/h3-7H,8H2,1-2H3,(H,17,22)(H2,18,19,20,21)
InChIKeyTYPCKUZMTVATJX-UHFFFAOYSA-N
XLogP1.50
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide (CID 135982359) is N-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide is COc1cccc(CNC(=O)c2nc3[nH]c(C)cc3c(=O)[nH]2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is TYPCKUZMTVATJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-9-6-12-13(18-9)19-14(20-15(12)21)16(22)17-8-10-4-3-5-11(7-10)23-2/h3-7H,8H2,1-2H3,(H,17,22)(H2,18,19,20,21).
What are the key properties of N-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 135982359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).