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

C21H23F2N5O3 — CID 139268507

IUPACN-[(R)-[4-(difluoromethoxy)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC1([C@@H](NC(=O)C2CC(=O)NC(c3ncccn3)N2)c2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C21H23F2N5O3/c1-21(7-8-21)16(12-3-5-13(6-4-12)31-20(22)23)28-19(30)14-11-15(29)27-18(26-14)17-24-9-2-10-25-17/h2-6,9-10,14,16,18,20,26H,7-8,11H2,1H3,(H,27,29)(H,28,30)/t14?,16-,18?/m0/s1
InChIKeyQDHBRAOQXFLKNT-HQVVEAJESA-N
MW431.44 g/mol
LogP2.21
Rot. Bonds7

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

N-[(R)-[4-(difluoromethoxy)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268507) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is N-[(R)-[4-(difluoromethoxy)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(R)-[4-(difluoromethoxy)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268507
Molecular FormulaC21H23F2N5O3
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC NameN-[(R)-[4-(difluoromethoxy)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC1([C@@H](NC(=O)C2CC(=O)NC(c3ncccn3)N2)c2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C21H23F2N5O3/c1-21(7-8-21)16(12-3-5-13(6-4-12)31-20(22)23)28-19(30)14-11-15(29)27-18(26-14)17-24-9-2-10-25-17/h2-6,9-10,14,16,18,20,26H,7-8,11H2,1H3,(H,27,29)(H,28,30)/t14?,16-,18?/m0/s1
InChIKeyQDHBRAOQXFLKNT-HQVVEAJESA-N
XLogP2.21
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-cyclopropylphenyl)ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
CID 139268014
N-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
CID 139268041
N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
CID 139268005
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
CID 139268195
N-[1-(4-tert-butylphenyl)cyclopropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
CID 139268498
6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide
CID 139268215
N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
CID 139268352
6-oxo-2-phenyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-1,3-diazinane-4-carboxamide
CID 139268345
2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-diazinane-4-carboxamide
CID 139267941
N-[(1R)-1-(4-cyclopropylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
CID 139268346
2-methyl-N-[(1R)-1-[4-(1-methylcyclopropyl)phenyl]ethyl]-6-oxo-1,3-diazinane-4-carboxamide
CID 139268453
2-(methoxymethyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-diazinane-4-carboxamide
CID 139268044

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[4-(difluoromethoxy)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(R)-[4-(difluoromethoxy)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268507) is N-[(R)-[4-(difluoromethoxy)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(R)-[4-(difluoromethoxy)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(R)-[4-(difluoromethoxy)phenyl]-(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)c2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of N-[(R)-[4-(difluoromethoxy)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is QDHBRAOQXFLKNT-HQVVEAJESA-N. The full InChI is InChI=1S/C21H23F2N5O3/c1-21(7-8-21)16(12-3-5-13(6-4-12)31-20(22)23)28-19(30)14-11-15(29)27-18(26-14)17-24-9-2-10-25-17/h2-6,9-10,14,16,18,20,26H,7-8,11H2,1H3,(H,27,29)(H,28,30)/t14?,16-,18?/m0/s1.
What are the key properties of N-[(R)-[4-(difluoromethoxy)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[(R)-[4-(difluoromethoxy)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[4-(difluoromethoxy)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).