6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine

C10H13ClN4O2 — CID 82458974

IUPAC6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(Cl)c([N+](=O)[O-])c(NC2CC2)n1
InChIInChI=1S/C10H13ClN4O2/c1-5(2)9-13-8(11)7(15(16)17)10(14-9)12-6-3-4-6/h5-6H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyMPLUULRHANCQOG-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.74
Rot. Bonds4

About 6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine

6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine (PubChem CID 82458974) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is 6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
PubChem CID82458974
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC Name6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(Cl)c([N+](=O)[O-])c(NC2CC2)n1
InChIInChI=1S/C10H13ClN4O2/c1-5(2)9-13-8(11)7(15(16)17)10(14-9)12-6-3-4-6/h5-6H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyMPLUULRHANCQOG-UHFFFAOYSA-N
XLogP2.74
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 21400867
6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine
CID 82459091
[3-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]cyclopentyl]methanol
CID 142470806
6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 82458984
2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine
CID 114156776
6-chloro-5-methyl-N-(3-methylsulfanylcyclopentyl)-2-propan-2-ylpyrimidin-4-amine
CID 114123821
6-chloro-2-cyclopropyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 82459024
2-chloro-6-methyl-N-(3-methylcyclopentyl)-5-nitropyrimidin-4-amine
CID 114043442
2-chloro-6-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyrimidin-4-amine
CID 114043150
N-butan-2-yl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine
CID 82459020
6-chloro-N-(3,5-dimethylcyclohexyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80978639
2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine
CID 169441065

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine (CID 82458974) is 6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine is CC(C)c1nc(Cl)c([N+](=O)[O-])c(NC2CC2)n1.
What is the InChIKey of 6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is MPLUULRHANCQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2/c1-5(2)9-13-8(11)7(15(16)17)10(14-9)12-6-3-4-6/h5-6H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of 6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine?
6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 256.69 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 82458974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).