2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one

C16H22N6O3 — CID 135430543

IUPAC2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one
SMILESCCC[C@@H](CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C16H22N6O3/c1-2-6-12(18-9-11-7-4-3-5-8-11)10-19-14-13(22(24)25)15(23)21-16(17)20-14/h3-5,7-8,12,18H,2,6,9-10H2,1H3,(H4,17,19,20,21,23)/t12-/m0/s1
InChIKeyWJRXBYWTPCAZND-LBPRGKRZSA-N
MW346.39 g/mol
LogP1.63
Rot. Bonds9

About 2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one

2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one (PubChem CID 135430543) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one
PubChem CID135430543
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one
SMILESCCC[C@@H](CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C16H22N6O3/c1-2-6-12(18-9-11-7-4-3-5-8-11)10-19-14-13(22(24)25)15(23)21-16(17)20-14/h3-5,7-8,12,18H,2,6,9-10H2,1H3,(H4,17,19,20,21,23)/t12-/m0/s1
InChIKeyWJRXBYWTPCAZND-LBPRGKRZSA-N
XLogP1.63
TPSA138.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[(2-amino-2-methylpropyl)amino]-5-nitro-1H-pyrimidin-6-one;hydrochloride
CID 135689385
2-amino-4-[(1-amino-2-methylpropan-2-yl)amino]-5-nitro-1H-pyrimidin-6-one
CID 135689382
2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one
CID 136650976
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
CID 7519661
4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813019
N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine
CID 82458864
2-N-benzylhexane-1,2-diamine
CID 65385282
2-(benzylamino)-3-nitroquinoline-4-carboxamide
CID 142661071
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524
2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 142732162
4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4542983

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one (CID 135430543) is 2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one is CCC[C@@H](CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-])NCc1ccccc1.
What is the InChIKey of 2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one?
The InChIKey is WJRXBYWTPCAZND-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-2-6-12(18-9-11-7-4-3-5-8-11)10-19-14-13(22(24)25)15(23)21-16(17)20-14/h3-5,7-8,12,18H,2,6,9-10H2,1H3,(H4,17,19,20,21,23)/t12-/m0/s1.
What are the key properties of 2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one?
2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one has a molecular weight of 346.39 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(2S)-2-(benzylamino)pentyl]amino]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135430543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).