6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione

C12H13ClN4O2 — CID 90403271

IUPAC6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(N)c(NCc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C12H13ClN4O2/c1-17-11(18)9(10(14)16-12(17)19)15-6-7-2-4-8(13)5-3-7/h2-5,15H,6,14H2,1H3,(H,16,19)
InChIKeyNNTKLJOVVSAISR-UHFFFAOYSA-N
MW280.72 g/mol
LogP0.92
Rot. Bonds3

About 6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione

6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 90403271) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID90403271
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(N)c(NCc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C12H13ClN4O2/c1-17-11(18)9(10(14)16-12(17)19)15-6-7-2-4-8(13)5-3-7/h2-5,15H,6,14H2,1H3,(H,16,19)
InChIKeyNNTKLJOVVSAISR-UHFFFAOYSA-N
XLogP0.92
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one
CID 163348654
5-amino-6-(benzylamino)-3-methyl-1H-pyrimidine-2,4-dione
CID 15665558
6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione
CID 129112208
6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane
CID 160882509
N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 45118928
ethyl 3-amino-2-[(4-chlorophenyl)methylamino]benzoate
CID 115934074
6-amino-5-[(6-methoxy-3-pyridinyl)methylamino]-1-methylpyrimidine-2,4-dione
CID 60710951
methyl 2-[(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)amino]propanoate
CID 144952702
5-amino-3-[(4-chlorophenyl)methyl]-2-oxo-1H-imidazole-4-carboxylic acid
CID 82487412
6-amino-1-ethyl-5-[(4-fluorophenyl)methylamino]pyrimidine-2,4-dione
CID 60649008
6-amino-5-[1-(4-chlorophenyl)ethylamino]-1-methylpyrimidine-2,4-dione
CID 60666954
6-amino-1-benzyl-5-(benzylamino)pyrimidine-2,4-dione
CID 2344558

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione (CID 90403271) is 6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]c(N)c(NCc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is NNTKLJOVVSAISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-17-11(18)9(10(14)16-12(17)19)15-6-7-2-4-8(13)5-3-7/h2-5,15H,6,14H2,1H3,(H,16,19).
What are the key properties of 6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione?
6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 280.72 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(4-chlorophenyl)methylamino]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 90403271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).