3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide

C12H19ClN4O — CID 80971178

IUPAC3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCCC(N)=O
InChIInChI=1S/C12H19ClN4O/c1-7-9(13)16-11(12(2,3)4)17-10(7)15-6-5-8(14)18/h5-6H2,1-4H3,(H2,14,18)(H,15,16,17)
InChIKeyIVHVBCDIICRMRF-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.02
Rot. Bonds4

About 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide

3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide (PubChem CID 80971178) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide.

Molecular Properties

Compound Name3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide
PubChem CID80971178
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCCC(N)=O
InChIInChI=1S/C12H19ClN4O/c1-7-9(13)16-11(12(2,3)4)17-10(7)15-6-5-8(14)18/h5-6H2,1-4H3,(H2,14,18)(H,15,16,17)
InChIKeyIVHVBCDIICRMRF-UHFFFAOYSA-N
XLogP2.02
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide?
The IUPAC name of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide (CID 80971178) is 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide.
What is the SMILES notation for 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide?
The canonical SMILES for 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide is Cc1c(Cl)nc(C(C)(C)C)nc1NCCC(N)=O.
What is the InChIKey of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide?
The InChIKey is IVHVBCDIICRMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c1-7-9(13)16-11(12(2,3)4)17-10(7)15-6-5-8(14)18/h5-6H2,1-4H3,(H2,14,18)(H,15,16,17).
What are the key properties of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide?
3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide has a molecular weight of 270.76 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide is sourced from PubChem (CID 80971178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).