N-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine

C9H13ClN4O2 — CID 162515769

IUPACN-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
SMILESCC(C)CCN(Cl)c1ncncc1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O2/c1-7(2)3-4-13(10)9-8(14(15)16)5-11-6-12-9/h5-7H,3-4H2,1-2H3
InChIKeyJZIUUAQSUVDPAU-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.39
Rot. Bonds5

About N-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine

N-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine (PubChem CID 162515769) has the molecular formula C9H13ClN4O2 and a molecular weight of 244.68 g/mol. Its IUPAC name is N-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
PubChem CID162515769
Molecular FormulaC9H13ClN4O2
Molecular Weight244.68 g/mol
Exact Mass244.07
IUPAC NameN-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
SMILESCC(C)CCN(Cl)c1ncncc1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O2/c1-7(2)3-4-13(10)9-8(14(15)16)5-11-6-12-9/h5-7H,3-4H2,1-2H3
InChIKeyJZIUUAQSUVDPAU-UHFFFAOYSA-N
XLogP2.39
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'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 N-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine (CID 162515769) is N-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine is CC(C)CCN(Cl)c1ncncc1[N+](=O)[O-].
What is the InChIKey of N-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine?
The InChIKey is JZIUUAQSUVDPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2/c1-7(2)3-4-13(10)9-8(14(15)16)5-11-6-12-9/h5-7H,3-4H2,1-2H3.
What are the key properties of N-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine?
N-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine has a molecular weight of 244.68 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-(3-methylbutyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 162515769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).