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

C21H23F2N5O4 — CID 139268509

IUPACN-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C21H23F2N5O4/c1-20(2,3)16(11-5-6-13-14(9-11)32-21(22,23)31-13)28-19(30)12-10-15(29)27-18(26-12)17-24-7-4-8-25-17/h4-9,12,16,18,26H,10H2,1-3H3,(H,27,29)(H,28,30)/t12?,16-,18?/m0/s1
InChIKeyUPXPMYMMQFJBRT-IBFVRDEOSA-N
MW447.44 g/mol
LogP2.18
Rot. Bonds4

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

N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268509) has the molecular formula C21H23F2N5O4 and a molecular weight of 447.44 g/mol. Its IUPAC name is N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]-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)-2,2-dimethylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268509
Molecular FormulaC21H23F2N5O4
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC NameN-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C21H23F2N5O4/c1-20(2,3)16(11-5-6-13-14(9-11)32-21(22,23)31-13)28-19(30)12-10-15(29)27-18(26-12)17-24-7-4-8-25-17/h4-9,12,16,18,26H,10H2,1-3H3,(H,27,29)(H,28,30)/t12?,16-,18?/m0/s1
InChIKeyUPXPMYMMQFJBRT-IBFVRDEOSA-N
XLogP2.18
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]-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)-2,2-dimethylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268509) is N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]-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)-2,2-dimethylpropyl]-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)-2,2-dimethylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is CC(C)(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)-2,2-dimethylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is UPXPMYMMQFJBRT-IBFVRDEOSA-N. The full InChI is InChI=1S/C21H23F2N5O4/c1-20(2,3)16(11-5-6-13-14(9-11)32-21(22,23)31-13)28-19(30)12-10-15(29)27-18(26-12)17-24-7-4-8-25-17/h4-9,12,16,18,26H,10H2,1-3H3,(H,27,29)(H,28,30)/t12?,16-,18?/m0/s1.
What are the key properties of N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 447.44 g/mol, XLogP of 2.18, 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)-2,2-dimethylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).