2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine

C16H22ClN5 — CID 112887593

IUPAC2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
SMILESCN(C)CCCNc1ccnc(NCc2ccccc2Cl)n1
InChIInChI=1S/C16H22ClN5/c1-22(2)11-5-9-18-15-8-10-19-16(21-15)20-12-13-6-3-4-7-14(13)17/h3-4,6-8,10H,5,9,11-12H2,1-2H3,(H2,18,19,20,21)
InChIKeyAFCYKJCRBFGAHP-UHFFFAOYSA-N
MW319.84 g/mol
LogP3.11
Rot. Bonds8

About 2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine

2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine (PubChem CID 112887593) has the molecular formula C16H22ClN5 and a molecular weight of 319.84 g/mol. Its IUPAC name is 2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
PubChem CID112887593
Molecular FormulaC16H22ClN5
Molecular Weight319.84 g/mol
Exact Mass319.16
IUPAC Name2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
SMILESCN(C)CCCNc1ccnc(NCc2ccccc2Cl)n1
InChIInChI=1S/C16H22ClN5/c1-22(2)11-5-9-18-15-8-10-19-16(21-15)20-12-13-6-3-4-7-14(13)17/h3-4,6-8,10H,5,9,11-12H2,1-2H3,(H2,18,19,20,21)
InChIKeyAFCYKJCRBFGAHP-UHFFFAOYSA-N
XLogP3.11
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[(2-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80786750
4-N-[(2-chlorophenyl)methyl]-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112891638
4-N-[3-(dimethylamino)propyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112887601
4-N-[3-(dimethylamino)propyl]-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112887588
2-N-tert-butyl-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891673
2-N-[(2-chlorophenyl)methyl]-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112891782
N-(2-hydrazinylpyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine
CID 80908527
4-N-[(2-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112891650
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887597
2-N-[(2-chlorophenyl)methyl]-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112891792
4-N-(3-chloro-2-methylphenyl)-2-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891823
4-N-[3-(dimethylamino)propyl]-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112887659

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine (CID 112887593) is 2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine is CN(C)CCCNc1ccnc(NCc2ccccc2Cl)n1.
What is the InChIKey of 2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
The InChIKey is AFCYKJCRBFGAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5/c1-22(2)11-5-9-18-15-8-10-19-16(21-15)20-12-13-6-3-4-7-14(13)17/h3-4,6-8,10H,5,9,11-12H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine has a molecular weight of 319.84 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chlorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112887593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).