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

C19H17F2N5O4 — CID 139268494

IUPACN-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESO=C1CC(C(=O)NC2(c3ccc4c(c3)OC(F)(F)O4)CC2)NC(c2ncccn2)N1
InChIInChI=1S/C19H17F2N5O4/c20-19(21)29-12-3-2-10(8-13(12)30-19)18(4-5-18)26-17(28)11-9-14(27)25-16(24-11)15-22-6-1-7-23-15/h1-3,6-8,11,16,24H,4-5,9H2,(H,25,27)(H,26,28)
InChIKeyRYKSNGNROJCJGM-UHFFFAOYSA-N
MW417.37 g/mol
LogP1.08
Rot. Bonds4

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

N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268494) has the molecular formula C19H17F2N5O4 and a molecular weight of 417.37 g/mol. Its IUPAC name is N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268494
Molecular FormulaC19H17F2N5O4
Molecular Weight417.37 g/mol
Exact Mass417.12
IUPAC NameN-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESO=C1CC(C(=O)NC2(c3ccc4c(c3)OC(F)(F)O4)CC2)NC(c2ncccn2)N1
InChIInChI=1S/C19H17F2N5O4/c20-19(21)29-12-3-2-10(8-13(12)30-19)18(4-5-18)26-17(28)11-9-14(27)25-16(24-11)15-22-6-1-7-23-15/h1-3,6-8,11,16,24H,4-5,9H2,(H,25,27)(H,26,28)
InChIKeyRYKSNGNROJCJGM-UHFFFAOYSA-N
XLogP1.08
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268494) is N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is O=C1CC(C(=O)NC2(c3ccc4c(c3)OC(F)(F)O4)CC2)NC(c2ncccn2)N1.
What is the InChIKey of N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is RYKSNGNROJCJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O4/c20-19(21)29-12-3-2-10(8-13(12)30-19)18(4-5-18)26-17(28)11-9-14(27)25-16(24-11)15-22-6-1-7-23-15/h1-3,6-8,11,16,24H,4-5,9H2,(H,25,27)(H,26,28).
What are the key properties of N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 417.37 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).