2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol

C9H15N5O3 — CID 114045446

IUPAC2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(N)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H15N5O3/c1-5(2)6(4-15)12-8-7(14(16)17)3-11-9(10)13-8/h3,5-6,15H,4H2,1-2H3,(H3,10,11,12,13)
InChIKeyFOHAAVPITNUPKC-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.40
Rot. Bonds5

About 2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol

2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol (PubChem CID 114045446) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol
PubChem CID114045446
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(N)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H15N5O3/c1-5(2)6(4-15)12-8-7(14(16)17)3-11-9(10)13-8/h3,5-6,15H,4H2,1-2H3,(H3,10,11,12,13)
InChIKeyFOHAAVPITNUPKC-UHFFFAOYSA-N
XLogP0.40
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.40
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol (CID 114045446) is 2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol is CC(C)C(CO)Nc1nc(N)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol?
The InChIKey is FOHAAVPITNUPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-5(2)6(4-15)12-8-7(14(16)17)3-11-9(10)13-8/h3,5-6,15H,4H2,1-2H3,(H3,10,11,12,13).
What are the key properties of 2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol?
2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol has a molecular weight of 241.25 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 114045446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).