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

C20H21F2N5O4 — CID 139268515

IUPACN-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H21F2N5O4/c1-10(2)16(11-4-5-13-14(8-11)31-20(21,22)30-13)27-19(29)12-9-15(28)26-18(25-12)17-23-6-3-7-24-17/h3-8,10,12,16,18,25H,9H2,1-2H3,(H,26,28)(H,27,29)/t12?,16-,18?/m1/s1
InChIKeyZTFRQPKZBSTDMD-OKZIQPOMSA-N
MW433.42 g/mol
LogP1.79
Rot. Bonds5

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

N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268515) has the molecular formula C20H21F2N5O4 and a molecular weight of 433.42 g/mol. Its IUPAC name is N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropyl]-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-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268515
Molecular FormulaC20H21F2N5O4
Molecular Weight433.42 g/mol
Exact Mass433.16
IUPAC NameN-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H21F2N5O4/c1-10(2)16(11-4-5-13-14(8-11)31-20(21,22)30-13)27-19(29)12-9-15(28)26-18(25-12)17-23-6-3-7-24-17/h3-8,10,12,16,18,25H,9H2,1-2H3,(H,26,28)(H,27,29)/t12?,16-,18?/m1/s1
InChIKeyZTFRQPKZBSTDMD-OKZIQPOMSA-N
XLogP1.79
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 51.79
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)-2-methylpropyl]-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-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268515) is N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropyl]-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-methylpropyl]-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-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is CC(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-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is ZTFRQPKZBSTDMD-OKZIQPOMSA-N. The full InChI is InChI=1S/C20H21F2N5O4/c1-10(2)16(11-4-5-13-14(8-11)31-20(21,22)30-13)27-19(29)12-9-15(28)26-18(25-12)17-23-6-3-7-24-17/h3-8,10,12,16,18,25H,9H2,1-2H3,(H,26,28)(H,27,29)/t12?,16-,18?/m1/s1.
What are the key properties of N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 433.42 g/mol, XLogP of 1.79, 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)-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).