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

C20H19F4N5O2 — CID 139268022

IUPACN-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESO=C1CC(C(=O)N[C@@H](c2ccc(C(F)(F)F)c(F)c2)C2CC2)NC(c2ncccn2)N1
InChIInChI=1S/C20H19F4N5O2/c21-13-8-11(4-5-12(13)20(22,23)24)16(10-2-3-10)29-19(31)14-9-15(30)28-18(27-14)17-25-6-1-7-26-17/h1,4-8,10,14,16,18,27H,2-3,9H2,(H,28,30)(H,29,31)/t14?,16-,18?/m1/s1
InChIKeyLSBHSEBYTUAOMQ-BFHRDPOASA-N
MW437.40 g/mol
LogP2.38
Rot. Bonds5

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

N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268022) has the molecular formula C20H19F4N5O2 and a molecular weight of 437.40 g/mol. Its IUPAC name is N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268022
Molecular FormulaC20H19F4N5O2
Molecular Weight437.40 g/mol
Exact Mass437.15
IUPAC NameN-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESO=C1CC(C(=O)N[C@@H](c2ccc(C(F)(F)F)c(F)c2)C2CC2)NC(c2ncccn2)N1
InChIInChI=1S/C20H19F4N5O2/c21-13-8-11(4-5-12(13)20(22,23)24)16(10-2-3-10)29-19(31)14-9-15(30)28-18(27-14)17-25-6-1-7-26-17/h1,4-8,10,14,16,18,27H,2-3,9H2,(H,28,30)(H,29,31)/t14?,16-,18?/m1/s1
InChIKeyLSBHSEBYTUAOMQ-BFHRDPOASA-N
XLogP2.38
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyrimidin-2-yl)phenyl]ethyl]amino}pentanamide
CID 10216231
6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 165415006
6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazine-2-carboxamide
CID 165415156
2,6-difluoro-N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 16275811
3-[[5-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoic acid
CID 57388856
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654582
US9815796, Example 260
CID 139268191
US10710967, Example 215
CID 155883433
US10710967, Example 285
CID 155883501
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid 3-trifluoromethyl-benzylamide
CID 649301
N-benzyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 2546490
N-[1-(4-fluorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 4779861

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268022) is N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is O=C1CC(C(=O)N[C@@H](c2ccc(C(F)(F)F)c(F)c2)C2CC2)NC(c2ncccn2)N1.
What is the InChIKey of N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is LSBHSEBYTUAOMQ-BFHRDPOASA-N. The full InChI is InChI=1S/C20H19F4N5O2/c21-13-8-11(4-5-12(13)20(22,23)24)16(10-2-3-10)29-19(31)14-9-15(30)28-18(27-14)17-25-6-1-7-26-17/h1,4-8,10,14,16,18,27H,2-3,9H2,(H,28,30)(H,29,31)/t14?,16-,18?/m1/s1.
What are the key properties of N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 437.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).