(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol

C9H15N5O3 — CID 97248819

IUPAC(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol
SMILESC[C@H](O)C(C)(C)Nc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C9H15N5O3/c1-5(15)9(2,3)13-8-11-4-6(14(16)17)7(10)12-8/h4-5,15H,1-3H3,(H3,10,11,12,13)/t5-/m0/s1
InChIKeyJHQAUJDEQXXWCM-YFKPBYRVSA-N
MW241.25 g/mol
LogP0.54
Rot. Bonds4

About (2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol

(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol (PubChem CID 97248819) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is (2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol
PubChem CID97248819
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol
SMILESC[C@H](O)C(C)(C)Nc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C9H15N5O3/c1-5(15)9(2,3)13-8-11-4-6(14(16)17)7(10)12-8/h4-5,15H,1-3H3,(H3,10,11,12,13)/t5-/m0/s1
InChIKeyJHQAUJDEQXXWCM-YFKPBYRVSA-N
XLogP0.54
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.54
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

5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 52992955
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol
CID 95342169
2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine
CID 133346872
2-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 133477506
2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine
CID 133293077
2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
CID 133305075
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615
2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide
CID 133276828
1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 133353288
methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate
CID 133466607
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol?
The IUPAC name of (2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol (CID 97248819) is (2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol.
What is the SMILES notation for (2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol?
The canonical SMILES for (2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol is C[C@H](O)C(C)(C)Nc1ncc([N+](=O)[O-])c(N)n1.
What is the InChIKey of (2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol?
The InChIKey is JHQAUJDEQXXWCM-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-5(15)9(2,3)13-8-11-4-6(14(16)17)7(10)12-8/h4-5,15H,1-3H3,(H3,10,11,12,13)/t5-/m0/s1.
What are the key properties of (2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol?
(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol has a molecular weight of 241.25 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol is sourced from PubChem (CID 97248819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).