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

C28H28N6O2 — CID 11598168

IUPAC4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(CN4CCCC4CNc4ccccc4)c3)n2)c1
InChIInChI=1S/C28H28N6O2/c35-34(36)25-12-5-11-24(18-25)31-28-29-15-14-27(32-28)22-8-4-7-21(17-22)20-33-16-6-13-26(33)19-30-23-9-2-1-3-10-23/h1-5,7-12,14-15,17-18,26,30H,6,13,16,19-20H2,(H,29,31,32)
InChIKeyRJJBTAYRZULEFY-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.87
Rot. Bonds9

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

4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine (PubChem CID 11598168) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine
PubChem CID11598168
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(CN4CCCC4CNc4ccccc4)c3)n2)c1
InChIInChI=1S/C28H28N6O2/c35-34(36)25-12-5-11-24(18-25)31-28-29-15-14-27(32-28)22-8-4-7-21(17-22)20-33-16-6-13-26(33)19-30-23-9-2-1-3-10-23/h1-5,7-12,14-15,17-18,26,30H,6,13,16,19-20H2,(H,29,31,32)
InChIKeyRJJBTAYRZULEFY-UHFFFAOYSA-N
XLogP5.87
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol
CID 11554376
N-(3-nitrophenyl)-4-(1-oxidopyridin-1-ium-3-yl)pyrimidin-2-amine
CID 22405644
N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine
CID 11673977
N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine
CID 63847849
N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133401899
5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 87368526
1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 143861762
1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine
CID 58932505
N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
CID 66889253
4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 66903399
N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 46882470
N-(3-nitrosophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 89267386

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine (CID 11598168) is 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine is O=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(CN4CCCC4CNc4ccccc4)c3)n2)c1.
What is the InChIKey of 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine?
The InChIKey is RJJBTAYRZULEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c35-34(36)25-12-5-11-24(18-25)31-28-29-15-14-27(32-28)22-8-4-7-21(17-22)20-33-16-6-13-26(33)19-30-23-9-2-1-3-10-23/h1-5,7-12,14-15,17-18,26,30H,6,13,16,19-20H2,(H,29,31,32).
What are the key properties of 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine?
4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine has a molecular weight of 480.57 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 11598168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).