2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine

C11H13ClN4O2 — CID 114096267

IUPAC2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCC1(C2CC2)CC1
InChIInChI=1S/C11H13ClN4O2/c12-10-13-5-8(16(17)18)9(15-10)14-6-11(3-4-11)7-1-2-7/h5,7H,1-4,6H2,(H,13,14,15)
InChIKeyASSBNDTWZPOOMJ-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.64
Rot. Bonds5

About 2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine

2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 114096267) has the molecular formula C11H13ClN4O2 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine
PubChem CID114096267
Molecular FormulaC11H13ClN4O2
Molecular Weight268.70 g/mol
Exact Mass268.07
IUPAC Name2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCC1(C2CC2)CC1
InChIInChI=1S/C11H13ClN4O2/c12-10-13-5-8(16(17)18)9(15-10)14-6-11(3-4-11)7-1-2-7/h5,7H,1-4,6H2,(H,13,14,15)
InChIKeyASSBNDTWZPOOMJ-UHFFFAOYSA-N
XLogP2.64
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine (CID 114096267) is 2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1cnc(Cl)nc1NCC1(C2CC2)CC1.
What is the InChIKey of 2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is ASSBNDTWZPOOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2/c12-10-13-5-8(16(17)18)9(15-10)14-6-11(3-4-11)7-1-2-7/h5,7H,1-4,6H2,(H,13,14,15).
What are the key properties of 2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine?
2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 268.70 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 114096267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).