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

C21H21F2N5O4 — CID 139268508

IUPACN-[(R)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC1([C@@H](NC(=O)C2CC(=O)NC(c3ncccn3)N2)c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C21H21F2N5O4/c1-20(5-6-20)16(11-3-4-13-14(9-11)32-21(22,23)31-13)28-19(30)12-10-15(29)27-18(26-12)17-24-7-2-8-25-17/h2-4,7-9,12,16,18,26H,5-6,10H2,1H3,(H,27,29)(H,28,30)/t12?,16-,18?/m0/s1
InChIKeyMZNVWMPGPKYIIG-IBFVRDEOSA-N
MW445.43 g/mol
LogP1.93
Rot. Bonds5

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

N-[(R)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268508) has the molecular formula C21H21F2N5O4 and a molecular weight of 445.43 g/mol. Its IUPAC name is N-[(R)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(R)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268508
Molecular FormulaC21H21F2N5O4
Molecular Weight445.43 g/mol
Exact Mass445.16
IUPAC NameN-[(R)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC1([C@@H](NC(=O)C2CC(=O)NC(c3ncccn3)N2)c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C21H21F2N5O4/c1-20(5-6-20)16(11-3-4-13-14(9-11)32-21(22,23)31-13)28-19(30)12-10-15(29)27-18(26-12)17-24-7-2-8-25-17/h2-4,7-9,12,16,18,26H,5-6,10H2,1H3,(H,27,29)(H,28,30)/t12?,16-,18?/m0/s1
InChIKeyMZNVWMPGPKYIIG-IBFVRDEOSA-N
XLogP1.93
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(R)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268508) is N-[(R)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(R)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(R)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is CC1([C@@H](NC(=O)C2CC(=O)NC(c3ncccn3)N2)c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of N-[(R)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is MZNVWMPGPKYIIG-IBFVRDEOSA-N. The full InChI is InChI=1S/C21H21F2N5O4/c1-20(5-6-20)16(11-3-4-13-14(9-11)32-21(22,23)31-13)28-19(30)12-10-15(29)27-18(26-12)17-24-7-2-8-25-17/h2-4,7-9,12,16,18,26H,5-6,10H2,1H3,(H,27,29)(H,28,30)/t12?,16-,18?/m0/s1.
What are the key properties of N-[(R)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[(R)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 445.43 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).