3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide

C11H17ClN4O — CID 115695349

IUPAC3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCNc1ccnc(Cl)n1
InChIInChI=1S/C11H17ClN4O/c1-3-16(4-2)10(17)6-8-13-9-5-7-14-11(12)15-9/h5,7H,3-4,6,8H2,1-2H3,(H,13,14,15)
InChIKeyDQSXWTRUXRKSJP-UHFFFAOYSA-N
MW256.74 g/mol
LogP1.80
Rot. Bonds6

About 3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide

3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide (PubChem CID 115695349) has the molecular formula C11H17ClN4O and a molecular weight of 256.74 g/mol. Its IUPAC name is 3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide
PubChem CID115695349
Molecular FormulaC11H17ClN4O
Molecular Weight256.74 g/mol
Exact Mass256.11
IUPAC Name3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCNc1ccnc(Cl)n1
InChIInChI=1S/C11H17ClN4O/c1-3-16(4-2)10(17)6-8-13-9-5-7-14-11(12)15-9/h5,7H,3-4,6,8H2,1-2H3,(H,13,14,15)
InChIKeyDQSXWTRUXRKSJP-UHFFFAOYSA-N
XLogP1.80
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide?
The IUPAC name of 3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide (CID 115695349) is 3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide is CCN(CC)C(=O)CCNc1ccnc(Cl)n1.
What is the InChIKey of 3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide?
The InChIKey is DQSXWTRUXRKSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O/c1-3-16(4-2)10(17)6-8-13-9-5-7-14-11(12)15-9/h5,7H,3-4,6,8H2,1-2H3,(H,13,14,15).
What are the key properties of 3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide?
3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide has a molecular weight of 256.74 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide is sourced from PubChem (CID 115695349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).