2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one

C11H11Cl2N5O — CID 135474303

IUPAC2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one
SMILESNc1nc(NCc2ccc(Cl)c(Cl)c2)c(N)c(=O)[nH]1
InChIInChI=1S/C11H11Cl2N5O/c12-6-2-1-5(3-7(6)13)4-16-9-8(14)10(19)18-11(15)17-9/h1-3H,4,14H2,(H4,15,16,17,18,19)
InChIKeyZLXXLBIETIKUNL-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.85
Rot. Bonds3

About 2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one

2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 135474303) has the molecular formula C11H11Cl2N5O and a molecular weight of 300.15 g/mol. Its IUPAC name is 2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one
PubChem CID135474303
Molecular FormulaC11H11Cl2N5O
Molecular Weight300.15 g/mol
Exact Mass299.03
IUPAC Name2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one
SMILESNc1nc(NCc2ccc(Cl)c(Cl)c2)c(N)c(=O)[nH]1
InChIInChI=1S/C11H11Cl2N5O/c12-6-2-1-5(3-7(6)13)4-16-9-8(14)10(19)18-11(15)17-9/h1-3H,4,14H2,(H4,15,16,17,18,19)
InChIKeyZLXXLBIETIKUNL-UHFFFAOYSA-N
XLogP1.85
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one (CID 135474303) is 2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one is Nc1nc(NCc2ccc(Cl)c(Cl)c2)c(N)c(=O)[nH]1.
What is the InChIKey of 2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is ZLXXLBIETIKUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N5O/c12-6-2-1-5(3-7(6)13)4-16-9-8(14)10(19)18-11(15)17-9/h1-3H,4,14H2,(H4,15,16,17,18,19).
What are the key properties of 2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one?
2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 300.15 g/mol, XLogP of 1.85, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135474303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).