4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

C18H18ClN5 — CID 112893601

IUPAC4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESClc1cccc(CCNc2ccnc(NCc3cccnc3)n2)c1
InChIInChI=1S/C18H18ClN5/c19-16-5-1-3-14(11-16)6-9-21-17-7-10-22-18(24-17)23-13-15-4-2-8-20-12-15/h1-5,7-8,10-12H,6,9,13H2,(H2,21,22,23,24)
InChIKeyRYUQBPSVHKADTE-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.79
Rot. Bonds7

About 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112893601) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112893601
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESClc1cccc(CCNc2ccnc(NCc3cccnc3)n2)c1
InChIInChI=1S/C18H18ClN5/c19-16-5-1-3-14(11-16)6-9-21-17-7-10-22-18(24-17)23-13-15-4-2-8-20-12-15/h1-5,7-8,10-12H,6,9,13H2,(H2,21,22,23,24)
InChIKeyRYUQBPSVHKADTE-UHFFFAOYSA-N
XLogP3.79
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[2-(3-chlorophenyl)ethyl]-2-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890184
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891919
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890023
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112901380
4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894599
4-N-benzyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112889409
4-chloro-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 82676696
4-N-(2,5-dichlorophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893652
4-N-[(3-methylphenyl)methyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112889977
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(2,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 112901385
N-[2-(3-chlorophenyl)ethyl]-2-(pyridin-3-ylmethylamino)pyridine-4-carboxamide
CID 109171926
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893824

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (CID 112893601) is 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is Clc1cccc(CCNc2ccnc(NCc3cccnc3)n2)c1.
What is the InChIKey of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is RYUQBPSVHKADTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c19-16-5-1-3-14(11-16)6-9-21-17-7-10-22-18(24-17)23-13-15-4-2-8-20-12-15/h1-5,7-8,10-12H,6,9,13H2,(H2,21,22,23,24).
What are the key properties of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 339.83 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112893601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).