5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine

C16H21ClN4 — CID 80792892

IUPAC5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NCc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C16H21ClN4/c1-4-18-16-20-10-14(17)15(21-16)19-9-12-5-7-13(8-6-12)11(2)3/h5-8,10-11H,4,9H2,1-3H3,(H2,18,19,20,21)
InChIKeyABIWTVDXXZIPKZ-UHFFFAOYSA-N
MW304.83 g/mol
LogP4.30
Rot. Bonds6

About 5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine

5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 80792892) has the molecular formula C16H21ClN4 and a molecular weight of 304.83 g/mol. Its IUPAC name is 5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID80792892
Molecular FormulaC16H21ClN4
Molecular Weight304.83 g/mol
Exact Mass304.15
IUPAC Name5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NCc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C16H21ClN4/c1-4-18-16-20-10-14(17)15(21-16)19-9-12-5-7-13(8-6-12)11(2)3/h5-8,10-11H,4,9H2,1-3H3,(H2,18,19,20,21)
InChIKeyABIWTVDXXZIPKZ-UHFFFAOYSA-N
XLogP4.30
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.83
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80805633
5-bromo-2-N-ethyl-4-N-[(4-ethylphenyl)methyl]pyrimidine-2,4-diamine
CID 106901022
5-chloro-N-ethyl-4-(4-propan-2-ylphenoxy)pyrimidin-2-amine
CID 80863200
5-chloro-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
CID 80769890
4-N-butan-2-yl-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 80765829
5-chloro-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80771359
5-chloro-4-N-[1-(2-chlorophenyl)ethyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80802191
5-fluoro-2-hydrazinyl-N-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-amine
CID 80902838
5-methyl-N-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine
CID 63208033
5-chloro-2-N-ethyl-4-N-(2-methyl-3-methylsulfanylpropyl)pyrimidine-2,4-diamine
CID 80838637
5-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]pentan-2-ol
CID 114148675
5-chloro-2-N-ethyl-4-N-[(3-methyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine
CID 80830405

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine (CID 80792892) is 5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine is CCNc1ncc(Cl)c(NCc2ccc(C(C)C)cc2)n1.
What is the InChIKey of 5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is ABIWTVDXXZIPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-4-18-16-20-10-14(17)15(21-16)19-9-12-5-7-13(8-6-12)11(2)3/h5-8,10-11H,4,9H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine?
5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 304.83 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80792892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).