2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

C14H12Cl2N4O — CID 135749913

IUPAC2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H12Cl2N4O/c1-7-2-11-12(13(21)19-14(17)18-11)20(7)6-8-3-9(15)5-10(16)4-8/h2-5H,6H2,1H3,(H3,17,18,19,21)
InChIKeyKMUVSVLIGVBDRC-UHFFFAOYSA-N
MW323.18 g/mol
LogP2.97
Rot. Bonds2

About 2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135749913) has the molecular formula C14H12Cl2N4O and a molecular weight of 323.18 g/mol. Its IUPAC name is 2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135749913
Molecular FormulaC14H12Cl2N4O
Molecular Weight323.18 g/mol
Exact Mass322.04
IUPAC Name2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H12Cl2N4O/c1-7-2-11-12(13(21)19-14(17)18-11)20(7)6-8-3-9(15)5-10(16)4-8/h2-5H,6H2,1H3,(H3,17,18,19,21)
InChIKeyKMUVSVLIGVBDRC-UHFFFAOYSA-N
XLogP2.97
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-[(4-chlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749908
2-amino-5-[(4-bromophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749909
2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749910
2-amino-7-(3-chlorobenzyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135457965
2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749905
2-amino-5-[(4-fluorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749907
2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749915
6-[2-(3-Chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 71561478
6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 71562928
N-(3-chloro-4-methylphenyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide
CID 91908711
4-chloro-N-(1,3,5-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl)benzamide
CID 71562555
N-[2-(4-Chlorophenyl)ethyl]-2-(2-methyl-10-oxo-5,7,8,10-tetrahydropyrido[1,2-A]pyrrolo[3,2-D]pyrimidin-1(6H)-YL)acetamide
CID 91908684

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 135749913) is 2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is KMUVSVLIGVBDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O/c1-7-2-11-12(13(21)19-14(17)18-11)20(7)6-8-3-9(15)5-10(16)4-8/h2-5H,6H2,1H3,(H3,17,18,19,21).
What are the key properties of 2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 323.18 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135749913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).