4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine

C17H24ClN7 — CID 134511993

IUPAC4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl
InChIInChI=1S/C17H24ClN7/c18-15-12-22-17(24-16(15)21-7-1-6-19)23-13-2-4-14(5-3-13)25-10-8-20-9-11-25/h2-5,12,20H,1,6-11,19H2,(H2,21,22,23,24)
InChIKeyHKEIJKHLKVDIRJ-UHFFFAOYSA-N
MW361.88 g/mol
LogP2.04
Rot. Bonds7

About 4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine

4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 134511993) has the molecular formula C17H24ClN7 and a molecular weight of 361.88 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID134511993
Molecular FormulaC17H24ClN7
Molecular Weight361.88 g/mol
Exact Mass361.18
IUPAC Name4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl
InChIInChI=1S/C17H24ClN7/c18-15-12-22-17(24-16(15)21-7-1-6-19)23-13-2-4-14(5-3-13)25-10-8-20-9-11-25/h2-5,12,20H,1,6-11,19H2,(H2,21,22,23,24)
InChIKeyHKEIJKHLKVDIRJ-UHFFFAOYSA-N
XLogP2.04
TPSA91.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(R)-5-Chloro-N2-(4-(4-methylpiperazin-1-yl)phenyl)-N4-((tetrahydrofuran-2-yl)methyl)pyrimidine-2,4-diamine
CID 90479825
Bisanilinopyrimidine, 9h
CID 70702155
2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 948954
5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 2740174
2-Chloro-5-fluoro-4-(4-phenylpiperazin-1-yl)pyrimidine
CID 1911255
5-fluoro-2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 667926
5-fluoro-N,N'-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[6-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725962
5-[4-(3,4-Dichlorophenyl)piperazin-1-Yl]pyrimidine-2,4-Diamine
CID 122164615
CID 131801160
CID 131801160
N-phenyl-2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinamine
CID 1478450
6-chloro-N~4~-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
CID 1861859

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine (CID 134511993) is 4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine is NCCCNc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl.
What is the InChIKey of 4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is HKEIJKHLKVDIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN7/c18-15-12-22-17(24-16(15)21-7-1-6-19)23-13-2-4-14(5-3-13)25-10-8-20-9-11-25/h2-5,12,20H,1,6-11,19H2,(H2,21,22,23,24).
What are the key properties of 4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 361.88 g/mol, XLogP of 2.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)-5-chloro-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134511993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).