2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine

C18H21N5O2 — CID 172904212

IUPAC2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(CN2CCC(Nc3ccnc(C4CC4)n3)C2)cc1
InChIInChI=1S/C18H21N5O2/c24-23(25)16-5-1-13(2-6-16)11-22-10-8-15(12-22)20-17-7-9-19-18(21-17)14-3-4-14/h1-2,5-7,9,14-15H,3-4,8,10-12H2,(H,19,20,21)
InChIKeyOEGMDAQMIOVAOU-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.95
Rot. Bonds6

About 2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine

2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine (PubChem CID 172904212) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
PubChem CID172904212
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(CN2CCC(Nc3ccnc(C4CC4)n3)C2)cc1
InChIInChI=1S/C18H21N5O2/c24-23(25)16-5-1-13(2-6-16)11-22-10-8-15(12-22)20-17-7-9-19-18(21-17)14-3-4-14/h1-2,5-7,9,14-15H,3-4,8,10-12H2,(H,19,20,21)
InChIKeyOEGMDAQMIOVAOU-UHFFFAOYSA-N
XLogP2.95
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.95
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

5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 172904111
2-cyclopropyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172902746
N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 172893142
N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 172893141
2-cyclopropyl-N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 172900331
N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901073
2-cyclopropyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 133300100
N-[4-[[4-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]acetamide
CID 172902381
2-cyclopropyl-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-3-yl]pyrimidin-4-amine
CID 172901039
4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 172893174
5-nitro-N-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]pyridin-2-amine
CID 71986749

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine (CID 172904212) is 2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine is O=[N+]([O-])c1ccc(CN2CCC(Nc3ccnc(C4CC4)n3)C2)cc1.
What is the InChIKey of 2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine?
The InChIKey is OEGMDAQMIOVAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c24-23(25)16-5-1-13(2-6-16)11-22-10-8-15(12-22)20-17-7-9-19-18(21-17)14-3-4-14/h1-2,5-7,9,14-15H,3-4,8,10-12H2,(H,19,20,21).
What are the key properties of 2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine?
2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine has a molecular weight of 339.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 172904212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).