5-chloro-2-N-ethyl-4-N-(3-methyloxan-3-yl)pyrimidine-2,4-diamine

C12H19ClN4O — CID 114114652

IUPAC5-chloro-2-N-ethyl-4-N-(3-methyloxan-3-yl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NC2(C)CCCOC2)n1
InChIInChI=1S/C12H19ClN4O/c1-3-14-11-15-7-9(13)10(16-11)17-12(2)5-4-6-18-8-12/h7H,3-6,8H2,1-2H3,(H2,14,15,16,17)
InChIKeyYOBALUCFYMUCQO-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.54
Rot. Bonds4

About 5-chloro-2-N-ethyl-4-N-(3-methyloxan-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-ethyl-4-N-(3-methyloxan-3-yl)pyrimidine-2,4-diamine (PubChem CID 114114652) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-chloro-2-N-ethyl-4-N-(3-methyloxan-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-ethyl-4-N-(3-methyloxan-3-yl)pyrimidine-2,4-diamine
PubChem CID114114652
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name5-chloro-2-N-ethyl-4-N-(3-methyloxan-3-yl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NC2(C)CCCOC2)n1
InChIInChI=1S/C12H19ClN4O/c1-3-14-11-15-7-9(13)10(16-11)17-12(2)5-4-6-18-8-12/h7H,3-6,8H2,1-2H3,(H2,14,15,16,17)
InChIKeyYOBALUCFYMUCQO-UHFFFAOYSA-N
XLogP2.54
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-ethyl-4-N-(3-methyloxan-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-ethyl-4-N-(3-methyloxan-3-yl)pyrimidine-2,4-diamine (CID 114114652) is 5-chloro-2-N-ethyl-4-N-(3-methyloxan-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-ethyl-4-N-(3-methyloxan-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-ethyl-4-N-(3-methyloxan-3-yl)pyrimidine-2,4-diamine is CCNc1ncc(Cl)c(NC2(C)CCCOC2)n1.
What is the InChIKey of 5-chloro-2-N-ethyl-4-N-(3-methyloxan-3-yl)pyrimidine-2,4-diamine?
The InChIKey is YOBALUCFYMUCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c1-3-14-11-15-7-9(13)10(16-11)17-12(2)5-4-6-18-8-12/h7H,3-6,8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-chloro-2-N-ethyl-4-N-(3-methyloxan-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-ethyl-4-N-(3-methyloxan-3-yl)pyrimidine-2,4-diamine has a molecular weight of 270.76 g/mol, XLogP of 2.54, 4 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-(3-methyloxan-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114114652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).