5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine

C12H21ClN4O — CID 80840435

IUPAC5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NC(COC)C(C)C)n1
InChIInChI=1S/C12H21ClN4O/c1-5-14-12-15-6-9(13)11(17-12)16-10(7-18-4)8(2)3/h6,8,10H,5,7H2,1-4H3,(H2,14,15,16,17)
InChIKeyBXXLGTIIEKZOFX-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.64
Rot. Bonds7

About 5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine

5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine (PubChem CID 80840435) has the molecular formula C12H21ClN4O and a molecular weight of 272.78 g/mol. Its IUPAC name is 5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine
PubChem CID80840435
Molecular FormulaC12H21ClN4O
Molecular Weight272.78 g/mol
Exact Mass272.14
IUPAC Name5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NC(COC)C(C)C)n1
InChIInChI=1S/C12H21ClN4O/c1-5-14-12-15-6-9(13)11(17-12)16-10(7-18-4)8(2)3/h6,8,10H,5,7H2,1-4H3,(H2,14,15,16,17)
InChIKeyBXXLGTIIEKZOFX-UHFFFAOYSA-N
XLogP2.64
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-butan-2-yl-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 80765829
5-chloro-2-N-ethyl-4-N-(3-ethylpentan-2-yl)pyrimidine-2,4-diamine
CID 80846037
5-fluoro-4-N-(1-methoxy-3-methylbutan-2-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80841997
5-chloro-2-N-ethyl-4-N-hexan-2-ylpyrimidine-2,4-diamine
CID 80822478
2-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]-3-methylbutanamide
CID 106347504
5-chloro-2-N-ethyl-4-N-(6-methylheptan-2-yl)pyrimidine-2,4-diamine
CID 80800808
2-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide
CID 80786812
5-chloro-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
CID 80769890
5-chloro-4-N-[1-(2-chlorophenyl)ethyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80802191
2-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]-N-propylpropanamide
CID 80801182
5-chloro-2-N-ethyl-4-N-(1-thiophen-2-ylethyl)pyrimidine-2,4-diamine
CID 80781944
5-chloro-N-ethyl-4-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine
CID 107765527

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine (CID 80840435) is 5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine is CCNc1ncc(Cl)c(NC(COC)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine?
The InChIKey is BXXLGTIIEKZOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4O/c1-5-14-12-15-6-9(13)11(17-12)16-10(7-18-4)8(2)3/h6,8,10H,5,7H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine has a molecular weight of 272.78 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-ethyl-4-N-(1-methoxy-3-methylbutan-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80840435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).