5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine

C21H31N5 — CID 178100294

IUPAC5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine
SMILESCCCCCc1ncc(NC)c(NCc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C21H31N5/c1-3-4-5-8-20-23-16-19(22-2)21(25-20)24-15-17-9-11-18(12-10-17)26-13-6-7-14-26/h9-12,16,22H,3-8,13-15H2,1-2H3,(H,23,24,25)
InChIKeyNKBTUPURVAPNOA-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.46
Rot. Bonds9

About 5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine

5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine (PubChem CID 178100294) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine
PubChem CID178100294
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine
SMILESCCCCCc1ncc(NC)c(NCc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C21H31N5/c1-3-4-5-8-20-23-16-19(22-2)21(25-20)24-15-17-9-11-18(12-10-17)26-13-6-7-14-26/h9-12,16,22H,3-8,13-15H2,1-2H3,(H,23,24,25)
InChIKeyNKBTUPURVAPNOA-UHFFFAOYSA-N
XLogP4.46
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-pentylphenyl)pyrrolidine
CID 168512151
N-[(4-piperidin-1-ylphenyl)methyl]butan-1-amine
CID 29042784
4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide
CID 159240241
N-[[4-(azocan-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63061073
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
6-methoxy-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-3-amine
CID 43755835
N-methyl-4-(4-pyrrolidin-1-ylphenyl)butan-1-amine
CID 112518014
2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43766097
4-[5-[(4-fluorophenyl)methylamino]-2-pentylpyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 159055068
N-hexyl-4-pyrrolidin-1-ylaniline
CID 43228680
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine
CID 54913869
2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-3-amine
CID 43782444

Frequently Asked Questions

What is the IUPAC name of 5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine?
The IUPAC name of 5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine (CID 178100294) is 5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine is CCCCCc1ncc(NC)c(NCc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine?
The InChIKey is NKBTUPURVAPNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-3-4-5-8-20-23-16-19(22-2)21(25-20)24-15-17-9-11-18(12-10-17)26-13-6-7-14-26/h9-12,16,22H,3-8,13-15H2,1-2H3,(H,23,24,25).
What are the key properties of 5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine?
5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine has a molecular weight of 353.51 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 178100294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).