N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine

C9H13N5O2 — CID 103353913

IUPACN-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine
SMILESNC1(CNc2ncc([N+](=O)[O-])cn2)CCC1
InChIInChI=1S/C9H13N5O2/c10-9(2-1-3-9)6-13-8-11-4-7(5-12-8)14(15)16/h4-5H,1-3,6,10H2,(H,11,12,13)
InChIKeyOSMGIAGLXXMSOW-UHFFFAOYSA-N
MW223.24 g/mol
LogP0.68
Rot. Bonds4

About N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine

N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine (PubChem CID 103353913) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine
PubChem CID103353913
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC NameN-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine
SMILESNC1(CNc2ncc([N+](=O)[O-])cn2)CCC1
InChIInChI=1S/C9H13N5O2/c10-9(2-1-3-9)6-13-8-11-4-7(5-12-8)14(15)16/h4-5H,1-3,6,10H2,(H,11,12,13)
InChIKeyOSMGIAGLXXMSOW-UHFFFAOYSA-N
XLogP0.68
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(1-ethylcyclobutyl)methyl]-5-nitropyrimidin-2-amine
CID 113434433
2-[1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclobutyl]acetic acid
CID 81162217
1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450491
5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 61147355
N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-nitropyrimidin-2-amine
CID 61212119
N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline
CID 103354034
5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine
CID 80586665
2-hydroxy-3-[(5-nitropyrimidin-2-yl)amino]propanamide
CID 106170845
N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 103354028
N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine
CID 104626121
1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid
CID 61292190
2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile
CID 103354068

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine (CID 103353913) is N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine is NC1(CNc2ncc([N+](=O)[O-])cn2)CCC1.
What is the InChIKey of N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine?
The InChIKey is OSMGIAGLXXMSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c10-9(2-1-3-9)6-13-8-11-4-7(5-12-8)14(15)16/h4-5H,1-3,6,10H2,(H,11,12,13).
What are the key properties of N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine?
N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine has a molecular weight of 223.24 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 103353913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).