N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine

C18H18ClN5 — CID 24862937

IUPACN'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine
SMILESNCCNc1cccc(-c2ccnc(Nc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C18H18ClN5/c19-14-4-2-6-16(12-14)23-18-22-9-7-17(24-18)13-3-1-5-15(11-13)21-10-8-20/h1-7,9,11-12,21H,8,10,20H2,(H,22,23,24)
InChIKeyLPMRHUQKAWFYJW-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.91
Rot. Bonds6

About N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine

N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine (PubChem CID 24862937) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine
PubChem CID24862937
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC NameN'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine
SMILESNCCNc1cccc(-c2ccnc(Nc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C18H18ClN5/c19-14-4-2-6-16(12-14)23-18-22-9-7-17(24-18)13-3-1-5-15(11-13)21-10-8-20/h1-7,9,11-12,21H,8,10,20H2,(H,22,23,24)
InChIKeyLPMRHUQKAWFYJW-UHFFFAOYSA-N
XLogP3.91
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Cgp-60474
CID 644215
4-N-(3-chlorophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328373
4-N-[(2,4-dichlorophenyl)methyl]-2-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine
CID 86277841
N-(3-Chloro-4-(((2-(methylamino)-6-(pyridin-2-yl)pyrimidin-4-yl)amino)methyl)phenyl)methanesulfonamide
CID 91826086
5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 2740174
4-(3-Chloroanilino)quinazoline
CID 128872
N-(4-chlorophenyl)-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 2819603
2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 697231
4-N-(3-chlorophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328070
2,4-Disubstituted Pyrimidine 2i
CID 5329422
2,4-Disubstituted Pyrimidine 2j
CID 5329423
Pyrazine-Pyridine Biheteroaryl 20
CID 5330362

Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine?
The IUPAC name of N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine (CID 24862937) is N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine is NCCNc1cccc(-c2ccnc(Nc3cccc(Cl)c3)n2)c1.
What is the InChIKey of N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine?
The InChIKey is LPMRHUQKAWFYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c19-14-4-2-6-16(12-14)23-18-22-9-7-17(24-18)13-3-1-5-15(11-13)21-10-8-20/h1-7,9,11-12,21H,8,10,20H2,(H,22,23,24).
What are the key properties of N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine?
N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine has a molecular weight of 339.83 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine is sourced from PubChem (CID 24862937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).