N-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine

C20H23ClN6 — CID 11257563

IUPACN-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1cc(-c2cc(Nc3cccc(Cl)c3)ncn2)ccn1
InChIInChI=1S/C20H23ClN6/c1-27(2)10-4-8-22-19-11-15(7-9-23-19)18-13-20(25-14-24-18)26-17-6-3-5-16(21)12-17/h3,5-7,9,11-14H,4,8,10H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyPHCQKNRUXINNOZ-UHFFFAOYSA-N
MW382.90 g/mol
LogP4.30
Rot. Bonds8

About N-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine

N-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 11257563) has the molecular formula C20H23ClN6 and a molecular weight of 382.90 g/mol. Its IUPAC name is N-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID11257563
Molecular FormulaC20H23ClN6
Molecular Weight382.90 g/mol
Exact Mass382.17
IUPAC NameN-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1cc(-c2cc(Nc3cccc(Cl)c3)ncn2)ccn1
InChIInChI=1S/C20H23ClN6/c1-27(2)10-4-8-22-19-11-15(7-9-23-19)18-13-20(25-14-24-18)26-17-6-3-5-16(21)12-17/h3,5-7,9,11-14H,4,8,10H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyPHCQKNRUXINNOZ-UHFFFAOYSA-N
XLogP4.30
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3,5-dichlorophenyl)-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-diamine
CID 112857881
4-N-(3-chlorophenyl)-2-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887825
1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112857842
6-N-[3-(dimethylamino)propyl]-4-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112857798
N-[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine
CID 5330369
2-N-(3-chlorophenyl)-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 23652519
4-N-(3-chlorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861528
6-N-[3-(dimethylamino)propyl]-4-N-(3,5-dimethylphenyl)pyrimidine-4,6-diamine
CID 112857799
N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 56832156
N-(3,5-dichlorophenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109344839
6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112864576
3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112857543

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine (CID 11257563) is N-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1cc(-c2cc(Nc3cccc(Cl)c3)ncn2)ccn1.
What is the InChIKey of N-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is PHCQKNRUXINNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6/c1-27(2)10-4-8-22-19-11-15(7-9-23-19)18-13-20(25-14-24-18)26-17-6-3-5-16(21)12-17/h3,5-7,9,11-14H,4,8,10H2,1-2H3,(H,22,23)(H,24,25,26).
What are the key properties of N-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine?
N-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 382.90 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 11257563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).