6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine

C9H11ClN4O3 — CID 82459091

IUPAC6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine
SMILESCOCc1nc(Cl)c([N+](=O)[O-])c(NC2CC2)n1
InChIInChI=1S/C9H11ClN4O3/c1-17-4-6-12-8(10)7(14(15)16)9(13-6)11-5-2-3-5/h5H,2-4H2,1H3,(H,11,12,13)
InChIKeyFNEQCODDPSQOKE-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.76
Rot. Bonds5

About 6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine

6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine (PubChem CID 82459091) has the molecular formula C9H11ClN4O3 and a molecular weight of 258.66 g/mol. Its IUPAC name is 6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine
PubChem CID82459091
Molecular FormulaC9H11ClN4O3
Molecular Weight258.66 g/mol
Exact Mass258.05
IUPAC Name6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine
SMILESCOCc1nc(Cl)c([N+](=O)[O-])c(NC2CC2)n1
InChIInChI=1S/C9H11ClN4O3/c1-17-4-6-12-8(10)7(14(15)16)9(13-6)11-5-2-3-5/h5H,2-4H2,1H3,(H,11,12,13)
InChIKeyFNEQCODDPSQOKE-UHFFFAOYSA-N
XLogP1.76
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.76
H-Bond Donors ≤ 51
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-cyclopentyl-6-methoxy-2-(methoxymethyl)-5-nitropyrimidin-4-amine
CID 82457012
6-chloro-2-(methoxymethyl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine
CID 82459109
6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 82458974
N-cyclopentyl-2-ethyl-6-methoxy-5-nitropyrimidin-4-amine
CID 82454720
[3-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]cyclopentyl]methanol
CID 142470806
6-chloro-2-cyclopropyl-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 82459022
N-cyclohexyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454945
6-methoxy-N-(2-methoxyethyl)-2-(methoxymethyl)-5-nitropyrimidin-4-amine
CID 82457018
N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine
CID 82454688
2-methylsulfanyl-5-nitro-4-N,6-N-bis(3,3,4,4-tetradeuteriocyclopentyl)pyrimidine-4,6-diamine
CID 169441065
6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
CID 82459060
6-chloro-2-cyclopropyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 82459024

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine (CID 82459091) is 6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine is COCc1nc(Cl)c([N+](=O)[O-])c(NC2CC2)n1.
What is the InChIKey of 6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine?
The InChIKey is FNEQCODDPSQOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O3/c1-17-4-6-12-8(10)7(14(15)16)9(13-6)11-5-2-3-5/h5H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine?
6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine has a molecular weight of 258.66 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclopropyl-2-(methoxymethyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 82459091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).