4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine

C14H15N5O2 — CID 142998023

IUPAC4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine
SMILESNc1nc(-c2cccc([N+](=O)[O-])c2)cc(N2CCCC2)n1
InChIInChI=1S/C14H15N5O2/c15-14-16-12(9-13(17-14)18-6-1-2-7-18)10-4-3-5-11(8-10)19(20)21/h3-5,8-9H,1-2,6-7H2,(H2,15,16,17)
InChIKeyKTDDXACKPBIQMX-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.23
Rot. Bonds3

About 4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine

4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine (PubChem CID 142998023) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine
PubChem CID142998023
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine
SMILESNc1nc(-c2cccc([N+](=O)[O-])c2)cc(N2CCCC2)n1
InChIInChI=1S/C14H15N5O2/c15-14-16-12(9-13(17-14)18-6-1-2-7-18)10-4-3-5-11(8-10)19(20)21/h3-5,8-9H,1-2,6-7H2,(H2,15,16,17)
InChIKeyKTDDXACKPBIQMX-UHFFFAOYSA-N
XLogP2.23
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.23
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

2-(3-nitrophenyl)-6-pyrrolidin-1-ylpyridine
CID 59825455
4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride
CID 11258778
3-(3-nitrophenyl)-6-pyrrolidin-1-ylpyridazine
CID 52903888
4-(3-nitrophenyl)-2-piperidin-1-ylpyrimidine
CID 66493923
4-[3-(1-methoxyethyl)phenyl]-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 74235800
4-[3-(morpholin-4-ylmethyl)phenyl]-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 74244355
2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 125450645
1-(3-nitrophenyl)pyrrolidine
CID 698267
4-[3-(4-methylphenyl)phenyl]-6-(4-nitrophenyl)pyrimidin-2-amine
CID 59104297
4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 58504496
3-(4-cyclopropylpiperazin-1-yl)-6-(3-nitrophenyl)pyridazine
CID 58006601
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine
CID 11484581

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine?
The IUPAC name of 4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine (CID 142998023) is 4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine.
What is the SMILES notation for 4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine?
The canonical SMILES for 4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine is Nc1nc(-c2cccc([N+](=O)[O-])c2)cc(N2CCCC2)n1.
What is the InChIKey of 4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine?
The InChIKey is KTDDXACKPBIQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c15-14-16-12(9-13(17-14)18-6-1-2-7-18)10-4-3-5-11(8-10)19(20)21/h3-5,8-9H,1-2,6-7H2,(H2,15,16,17).
What are the key properties of 4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine?
4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine has a molecular weight of 285.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 142998023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).