N-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C20H23F3N4O2 — CID 66727530

IUPACN-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESC[C@@]1(c2cccc(NC(=O)C3(C(F)(F)F)CC3)c2)CC(=O)NC(C(N)C2CC2)=N1
InChIInChI=1S/C20H23F3N4O2/c1-18(10-14(28)26-16(27-18)15(24)11-5-6-11)12-3-2-4-13(9-12)25-17(29)19(7-8-19)20(21,22)23/h2-4,9,11,15H,5-8,10,24H2,1H3,(H,25,29)(H,26,27,28)/t15?,18-/m0/s1
InChIKeyLRZACQUQSURGBA-PKHIMPSTSA-N
MW408.42 g/mol
LogP2.84
Rot. Bonds5

About N-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 66727530) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID66727530
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC NameN-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESC[C@@]1(c2cccc(NC(=O)C3(C(F)(F)F)CC3)c2)CC(=O)NC(C(N)C2CC2)=N1
InChIInChI=1S/C20H23F3N4O2/c1-18(10-14(28)26-16(27-18)15(24)11-5-6-11)12-3-2-4-13(9-12)25-17(29)19(7-8-19)20(21,22)23/h2-4,9,11,15H,5-8,10,24H2,1H3,(H,25,29)(H,26,27,28)/t15?,18-/m0/s1
InChIKeyLRZACQUQSURGBA-PKHIMPSTSA-N
XLogP2.84
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 66727530) is N-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is C[C@@]1(c2cccc(NC(=O)C3(C(F)(F)F)CC3)c2)CC(=O)NC(C(N)C2CC2)=N1.
What is the InChIKey of N-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is LRZACQUQSURGBA-PKHIMPSTSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-18(10-14(28)26-16(27-18)15(24)11-5-6-11)12-3-2-4-13(9-12)25-17(29)19(7-8-19)20(21,22)23/h2-4,9,11,15H,5-8,10,24H2,1H3,(H,25,29)(H,26,27,28)/t15?,18-/m0/s1.
What are the key properties of N-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 66727530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).