(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol

C10H17N5O3 — CID 95342169

IUPAC(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol
SMILESCC(C)C[C@@H](CO)Nc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C10H17N5O3/c1-6(2)3-7(5-16)13-10-12-4-8(15(17)18)9(11)14-10/h4,6-7,16H,3,5H2,1-2H3,(H3,11,12,13,14)/t7-/m0/s1
InChIKeyRRMIKWKWHBHQOY-ZETCQYMHSA-N
MW255.28 g/mol
LogP0.79
Rot. Bonds6

About (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol

(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol (PubChem CID 95342169) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol
PubChem CID95342169
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol
SMILESCC(C)C[C@@H](CO)Nc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C10H17N5O3/c1-6(2)3-7(5-16)13-10-12-4-8(15(17)18)9(11)14-10/h4,6-7,16H,3,5H2,1-2H3,(H3,11,12,13,14)/t7-/m0/s1
InChIKeyRRMIKWKWHBHQOY-ZETCQYMHSA-N
XLogP0.79
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.79
H-Bond Donors ≤ 53
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-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 52992955
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615
4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 79173544
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 104507854
(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol
CID 97248819
4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid
CID 122064259
2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine
CID 133293077
2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 71976838
2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide
CID 133276828
2-[(6-amino-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79827629
2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine
CID 133346872

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol?
The IUPAC name of (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol (CID 95342169) is (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol.
What is the SMILES notation for (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol?
The canonical SMILES for (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol is CC(C)C[C@@H](CO)Nc1ncc([N+](=O)[O-])c(N)n1.
What is the InChIKey of (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol?
The InChIKey is RRMIKWKWHBHQOY-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-6(2)3-7(5-16)13-10-12-4-8(15(17)18)9(11)14-10/h4,6-7,16H,3,5H2,1-2H3,(H3,11,12,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol?
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol has a molecular weight of 255.28 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol is sourced from PubChem (CID 95342169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).