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

C18H25N5 — CID 112883113

IUPAC2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C18H25N5/c1-2-3-11-19-18-20-12-10-17(22-18)21-15-6-8-16(9-7-15)23-13-4-5-14-23/h6-10,12H,2-5,11,13-14H2,1H3,(H2,19,20,21,22)
InChIKeyHFCXIPARXVRNQQ-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.03
Rot. Bonds7

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

2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112883113) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112883113
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C18H25N5/c1-2-3-11-19-18-20-12-10-17(22-18)21-15-6-8-16(9-7-15)23-13-4-5-14-23/h6-10,12H,2-5,11,13-14H2,1H3,(H2,19,20,21,22)
InChIKeyHFCXIPARXVRNQQ-UHFFFAOYSA-N
XLogP4.03
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.03
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

2-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883114
2-N-[3-(dimethylamino)propyl]-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112887862
2-N-(4-piperidin-1-ylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881881
2-N-butan-2-yl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883773
6-methyl-2-N-pentyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112925545
6-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112855212
6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112867983
2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112887864
4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893631
2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883119
2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906073
2-N,2-N-diethyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112899225

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112883113) is 2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is CCCCNc1nccc(Nc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is HFCXIPARXVRNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-2-3-11-19-18-20-12-10-17(22-18)21-15-6-8-16(9-7-15)23-13-4-5-14-23/h6-10,12H,2-5,11,13-14H2,1H3,(H2,19,20,21,22).
What are the key properties of 2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 311.43 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112883113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).