N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine

C14H17ClN4 — CID 117224392

IUPACN'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1nccc(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C14H17ClN4/c15-12-4-1-3-11(9-12)10-13-5-8-18-14(19-13)17-7-2-6-16/h1,3-5,8-9H,2,6-7,10,16H2,(H,17,18,19)
InChIKeyVFGACWNLKSMLHB-UHFFFAOYSA-N
MW276.77 g/mol
LogP2.48
Rot. Bonds6

About N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine

N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 117224392) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine
PubChem CID117224392
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC NameN'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1nccc(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C14H17ClN4/c15-12-4-1-3-11(9-12)10-13-5-8-18-14(19-13)17-7-2-6-16/h1,3-5,8-9H,2,6-7,10,16H2,(H,17,18,19)
InChIKeyVFGACWNLKSMLHB-UHFFFAOYSA-N
XLogP2.48
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[(4-fluorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine
CID 117224403
N'-[4-[(4-bromophenyl)methyl]pyrimidin-2-yl]ethane-1,2-diamine
CID 117224357
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891919
N'-(4-bromopyrimidin-2-yl)propane-1,3-diamine
CID 117224384
N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine
CID 117224364
2-[2-(3-chlorophenyl)ethylamino]-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 109313125
N'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine
CID 117224550
4-[(3-chlorophenyl)methyl]pyridin-2-amine;ethane
CID 155700046
4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894599
N-[2-(3-chlorophenyl)ethyl]-4-piperidin-1-ylpyrimidin-2-amine
CID 112884508
N-propyl-4-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 104737154
4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine
CID 112900564

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine (CID 117224392) is N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine is NCCCNc1nccc(Cc2cccc(Cl)c2)n1.
What is the InChIKey of N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is VFGACWNLKSMLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c15-12-4-1-3-11(9-12)10-13-5-8-18-14(19-13)17-7-2-6-16/h1,3-5,8-9H,2,6-7,10,16H2,(H,17,18,19).
What are the key properties of N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine?
N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 276.77 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(3-chlorophenyl)methyl]pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 117224392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).