4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one

C11H11N5O2 — CID 137267829

IUPAC4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one
SMILESNc1nc(NCc2ccccc2)[nH]c(=O)c1N=O
InChIInChI=1S/C11H11N5O2/c12-9-8(16-18)10(17)15-11(14-9)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,12,13,14,15,17)
InChIKeyYSMYCJCWLLSJPZ-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.36
Rot. Bonds4

About 4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one

4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one (PubChem CID 137267829) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one
PubChem CID137267829
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one
SMILESNc1nc(NCc2ccccc2)[nH]c(=O)c1N=O
InChIInChI=1S/C11H11N5O2/c12-9-8(16-18)10(17)15-11(14-9)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,12,13,14,15,17)
InChIKeyYSMYCJCWLLSJPZ-UHFFFAOYSA-N
XLogP1.36
TPSA113.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one
CID 136701605
6-[(4-amino-5-nitroso-6-oxo-1H-pyrimidin-2-yl)amino]hexanoic acid
CID 135538028
2-(benzylamino)-6-oxo-1H-pyrimidine-5-carbohydrazide
CID 100514526
2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CID 136965871
2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one
CID 137264078
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
5-nitroso-2-N-phenylpyrimidine-2,4,6-triamine
CID 46705553
6-benzyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383007
6-amino-1-benzyl-5-(benzylamino)pyrimidine-2,4-dione
CID 2344558
6-amino-2-[(2-chlorophenyl)methylamino]-3H-quinazolin-4-one
CID 136808564
3-N-benzyl-6-bromopyridine-2,3-diamine
CID 121384108
2-N-benzylpyrazine-2,6-diamine
CID 70838336

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one (CID 137267829) is 4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one is Nc1nc(NCc2ccccc2)[nH]c(=O)c1N=O.
What is the InChIKey of 4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one?
The InChIKey is YSMYCJCWLLSJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c12-9-8(16-18)10(17)15-11(14-9)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,12,13,14,15,17).
What are the key properties of 4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one?
4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one has a molecular weight of 245.24 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one is sourced from PubChem (CID 137267829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).