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

C18H17F2N5O4 — CID 139268510

IUPACN-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H17F2N5O4/c1-9(10-3-4-12-13(7-10)29-18(19,20)28-12)23-17(27)11-8-14(26)25-16(24-11)15-21-5-2-6-22-15/h2-7,9,11,16,24H,8H2,1H3,(H,23,27)(H,25,26)/t9-,11?,16?/m1/s1
InChIKeyRZOWXQGPFBKMCA-GRBIUAATSA-N
MW405.36 g/mol
LogP1.15
Rot. Bonds4

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

N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268510) has the molecular formula C18H17F2N5O4 and a molecular weight of 405.36 g/mol. Its IUPAC name is N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268510
Molecular FormulaC18H17F2N5O4
Molecular Weight405.36 g/mol
Exact Mass405.12
IUPAC NameN-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H17F2N5O4/c1-9(10-3-4-12-13(7-10)29-18(19,20)28-12)23-17(27)11-8-14(26)25-16(24-11)15-21-5-2-6-22-15/h2-7,9,11,16,24H,8H2,1H3,(H,23,27)(H,25,26)/t9-,11?,16?/m1/s1
InChIKeyRZOWXQGPFBKMCA-GRBIUAATSA-N
XLogP1.15
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268510) is N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is C[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is RZOWXQGPFBKMCA-GRBIUAATSA-N. The full InChI is InChI=1S/C18H17F2N5O4/c1-9(10-3-4-12-13(7-10)29-18(19,20)28-12)23-17(27)11-8-14(26)25-16(24-11)15-21-5-2-6-22-15/h2-7,9,11,16,24H,8H2,1H3,(H,23,27)(H,25,26)/t9-,11?,16?/m1/s1.
What are the key properties of N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 405.36 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).