4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine

C20H29N5 — CID 112876409

IUPAC4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCCCCN(C)c1cc(Nc2ccc(N3CCCC3)cc2)nc(C)n1
InChIInChI=1S/C20H29N5/c1-4-5-12-24(3)20-15-19(21-16(2)22-20)23-17-8-10-18(11-9-17)25-13-6-7-14-25/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,22,23)
InChIKeySWWQTSXFLUYWNS-UHFFFAOYSA-N
MW339.49 g/mol
LogP4.37
Rot. Bonds7

About 4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine

4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 112876409) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is 4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
PubChem CID112876409
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCCCCN(C)c1cc(Nc2ccc(N3CCCC3)cc2)nc(C)n1
InChIInChI=1S/C20H29N5/c1-4-5-12-24(3)20-15-19(21-16(2)22-20)23-17-8-10-18(11-9-17)25-13-6-7-14-25/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,22,23)
InChIKeySWWQTSXFLUYWNS-UHFFFAOYSA-N
XLogP4.37
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112867983
4-N-butyl-6-N-(2,6-difluorophenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112876442
6-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 62923074
2-methyl-6-(4-piperidin-1-ylanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 112847615
6-hydrazinyl-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 80907284
6-methyl-4-N-(4-piperidin-1-ylphenyl)-2-N,2-N-dipropylpyrimidine-2,4-diamine
CID 112926428
6-(4-ethylpiperazin-1-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112870948
4-N-butyl-6-N-(5-chloro-2-methylphenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112876377
6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112925545
4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193334
6-N-(3-methoxypropyl)-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112869774
2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868556

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine (CID 112876409) is 4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine is CCCCN(C)c1cc(Nc2ccc(N3CCCC3)cc2)nc(C)n1.
What is the InChIKey of 4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is SWWQTSXFLUYWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-4-5-12-24(3)20-15-19(21-16(2)22-20)23-17-8-10-18(11-9-17)25-13-6-7-14-25/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,22,23).
What are the key properties of 4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 339.49 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112876409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).