N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide

C19H19F2N5O4 — CID 139268511

IUPACN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC(C)(NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H19F2N5O4/c1-18(2,10-4-5-12-13(8-10)30-19(20,21)29-12)26-17(28)11-9-14(27)25-16(24-11)15-22-6-3-7-23-15/h3-8,11,16,24H,9H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyKRCCYRUDEZSIKG-UHFFFAOYSA-N
MW419.39 g/mol
LogP1.33
Rot. Bonds4

About N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide

N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268511) has the molecular formula C19H19F2N5O4 and a molecular weight of 419.39 g/mol. Its IUPAC name is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268511
Molecular FormulaC19H19F2N5O4
Molecular Weight419.39 g/mol
Exact Mass419.14
IUPAC NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC(C)(NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H19F2N5O4/c1-18(2,10-4-5-12-13(8-10)30-19(20,21)29-12)26-17(28)11-9-14(27)25-16(24-11)15-22-6-3-7-23-15/h3-8,11,16,24H,9H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyKRCCYRUDEZSIKG-UHFFFAOYSA-N
XLogP1.33
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268511) is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is CC(C)(NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is KRCCYRUDEZSIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O4/c1-18(2,10-4-5-12-13(8-10)30-19(20,21)29-12)26-17(28)11-9-14(27)25-16(24-11)15-22-6-3-7-23-15/h3-8,11,16,24H,9H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 419.39 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-yl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).