6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide

C22H20F3N5O2 — CID 139268033

IUPAC6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)c2ccccc12
InChIInChI=1S/C22H20F3N5O2/c1-12(13-7-8-16(22(23,24)25)15-6-3-2-5-14(13)15)28-21(32)17-11-18(31)30-20(29-17)19-26-9-4-10-27-19/h2-10,12,17,20,29H,11H2,1H3,(H,28,32)(H,30,31)/t12-,17?,20?/m1/s1
InChIKeyDYFDQVRTLOTHQH-XIHFCGMSSA-N
MW443.43 g/mol
LogP3.00
Rot. Bonds4

About 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide

6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide (PubChem CID 139268033) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide
PubChem CID139268033
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)c2ccccc12
InChIInChI=1S/C22H20F3N5O2/c1-12(13-7-8-16(22(23,24)25)15-6-3-2-5-14(13)15)28-21(32)17-11-18(31)30-20(29-17)19-26-9-4-10-27-19/h2-10,12,17,20,29H,11H2,1H3,(H,28,32)(H,30,31)/t12-,17?,20?/m1/s1
InChIKeyDYFDQVRTLOTHQH-XIHFCGMSSA-N
XLogP3.00
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide (CID 139268033) is 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide is C[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)c2ccccc12.
What is the InChIKey of 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide?
The InChIKey is DYFDQVRTLOTHQH-XIHFCGMSSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-12(13-7-8-16(22(23,24)25)15-6-3-2-5-14(13)15)28-21(32)17-11-18(31)30-20(29-17)19-26-9-4-10-27-19/h2-10,12,17,20,29H,11H2,1H3,(H,28,32)(H,30,31)/t12-,17?,20?/m1/s1.
What are the key properties of 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide?
6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide has a molecular weight of 443.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).