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

C19H19F2N5O4 — CID 139268513

IUPACN-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H19F2N5O4/c1-2-11(10-4-5-13-14(8-10)30-19(20,21)29-13)25-18(28)12-9-15(27)26-17(24-12)16-22-6-3-7-23-16/h3-8,11-12,17,24H,2,9H2,1H3,(H,25,28)(H,26,27)/t11-,12?,17?/m1/s1
InChIKeyHBOHQGYWVOZMSY-ZBFVHZJFSA-N
MW419.39 g/mol
LogP1.54
Rot. Bonds5

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

N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268513) has the molecular formula C19H19F2N5O4 and a molecular weight of 419.39 g/mol. Its IUPAC name is N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propyl]-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)propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268513
Molecular FormulaC19H19F2N5O4
Molecular Weight419.39 g/mol
Exact Mass419.14
IUPAC NameN-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H19F2N5O4/c1-2-11(10-4-5-13-14(8-10)30-19(20,21)29-13)25-18(28)12-9-15(27)26-17(24-12)16-22-6-3-7-23-16/h3-8,11-12,17,24H,2,9H2,1H3,(H,25,28)(H,26,27)/t11-,12?,17?/m1/s1
InChIKeyHBOHQGYWVOZMSY-ZBFVHZJFSA-N
XLogP1.54
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 51.54
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)propyl]-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)propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268513) is N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propyl]-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)propyl]-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)propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is CC[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)propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is HBOHQGYWVOZMSY-ZBFVHZJFSA-N. The full InChI is InChI=1S/C19H19F2N5O4/c1-2-11(10-4-5-13-14(8-10)30-19(20,21)29-13)25-18(28)12-9-15(27)26-17(24-12)16-22-6-3-7-23-16/h3-8,11-12,17,24H,2,9H2,1H3,(H,25,28)(H,26,27)/t11-,12?,17?/m1/s1.
What are the key properties of N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 419.39 g/mol, XLogP of 1.54, 5 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)propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).