N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine

C18H21N5O2 — CID 94438287

IUPACN-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine
SMILESCc1ccccc1[C@H]1CCCN1c1ncc([N+](=O)[O-])c(NC2CC2)n1
InChIInChI=1S/C18H21N5O2/c1-12-5-2-3-6-14(12)15-7-4-10-22(15)18-19-11-16(23(24)25)17(21-18)20-13-8-9-13/h2-3,5-6,11,13,15H,4,7-10H2,1H3,(H,19,20,21)/t15-/m1/s1
InChIKeyCYFVCAOPQUKIKS-OAHLLOKOSA-N
MW339.40 g/mol
LogP3.61
Rot. Bonds5

About N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine

N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 94438287) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID94438287
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine
SMILESCc1ccccc1[C@H]1CCCN1c1ncc([N+](=O)[O-])c(NC2CC2)n1
InChIInChI=1S/C18H21N5O2/c1-12-5-2-3-6-14(12)15-7-4-10-22(15)18-19-11-16(23(24)25)17(21-18)20-13-8-9-13/h2-3,5-6,11,13,15H,4,7-10H2,1H3,(H,19,20,21)/t15-/m1/s1
InChIKeyCYFVCAOPQUKIKS-OAHLLOKOSA-N
XLogP3.61
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine (CID 94438287) is N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine is Cc1ccccc1[C@H]1CCCN1c1ncc([N+](=O)[O-])c(NC2CC2)n1.
What is the InChIKey of N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is CYFVCAOPQUKIKS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12-5-2-3-6-14(12)15-7-4-10-22(15)18-19-11-16(23(24)25)17(21-18)20-13-8-9-13/h2-3,5-6,11,13,15H,4,7-10H2,1H3,(H,19,20,21)/t15-/m1/s1.
What are the key properties of N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine?
N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 339.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 94438287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).