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

C19H27N5 — CID 112867983

IUPAC6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCCCCNc1cc(Nc2ccc(N3CCCC3)cc2)nc(C)n1
InChIInChI=1S/C19H27N5/c1-3-4-11-20-18-14-19(22-15(2)21-18)23-16-7-9-17(10-8-16)24-12-5-6-13-24/h7-10,14H,3-6,11-13H2,1-2H3,(H2,20,21,22,23)
InChIKeyDDAQMPQVSARODC-UHFFFAOYSA-N
MW325.46 g/mol
LogP4.34
Rot. Bonds7

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

6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 112867983) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is 6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
PubChem CID112867983
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC Name6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCCCCNc1cc(Nc2ccc(N3CCCC3)cc2)nc(C)n1
InChIInChI=1S/C19H27N5/c1-3-4-11-20-18-14-19(22-15(2)21-18)23-16-7-9-17(10-8-16)24-12-5-6-13-24/h7-10,14H,3-6,11-13H2,1-2H3,(H2,20,21,22,23)
InChIKeyDDAQMPQVSARODC-UHFFFAOYSA-N
XLogP4.34
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-N-(3-methoxypropyl)-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112869774
6-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112855212
6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112867942
6-N-butyl-4-N-(4-chlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112867947
6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112925545
6-hydrazinyl-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 80907284
2-phenyl-6-N-propyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112879269
4-N-butyl-4-N,2-dimethyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112876409
2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883113
2-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883114
6-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 62923074
6-N-butyl-4-N-(3,4-dichlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112868007

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine (CID 112867983) is 6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine is CCCCNc1cc(Nc2ccc(N3CCCC3)cc2)nc(C)n1.
What is the InChIKey of 6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is DDAQMPQVSARODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5/c1-3-4-11-20-18-14-19(22-15(2)21-18)23-16-7-9-17(10-8-16)24-12-5-6-13-24/h7-10,14H,3-6,11-13H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 325.46 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112867983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).