N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C19H22F4N4O2 — CID 56654779

IUPACN-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NC(=O)C3(C(F)(F)F)CC3)ccc2F)N=C1N
InChIInChI=1S/C19H22F4N4O2/c1-16(2)14(29)27(4)15(24)26-17(16,3)11-9-10(5-6-12(11)20)25-13(28)18(7-8-18)19(21,22)23/h5-6,9H,7-8H2,1-4H3,(H2,24,26)(H,25,28)/t17-/m1/s1
InChIKeyIYMXIWIMUKXRLR-QGZVFWFLSA-N
MW414.40 g/mol
LogP3.13
Rot. Bonds3

About N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 56654779) has the molecular formula C19H22F4N4O2 and a molecular weight of 414.40 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID56654779
Molecular FormulaC19H22F4N4O2
Molecular Weight414.40 g/mol
Exact Mass414.17
IUPAC NameN-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NC(=O)C3(C(F)(F)F)CC3)ccc2F)N=C1N
InChIInChI=1S/C19H22F4N4O2/c1-16(2)14(29)27(4)15(24)26-17(16,3)11-9-10(5-6-12(11)20)25-13(28)18(7-8-18)19(21,22)23/h5-6,9H,7-8H2,1-4H3,(H2,24,26)(H,25,28)/t17-/m1/s1
InChIKeyIYMXIWIMUKXRLR-QGZVFWFLSA-N
XLogP3.13
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 56654779) is N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is CN1C(=O)C(C)(C)[C@@](C)(c2cc(NC(=O)C3(C(F)(F)F)CC3)ccc2F)N=C1N.
What is the InChIKey of N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is IYMXIWIMUKXRLR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22F4N4O2/c1-16(2)14(29)27(4)15(24)26-17(16,3)11-9-10(5-6-12(11)20)25-13(28)18(7-8-18)19(21,22)23/h5-6,9H,7-8H2,1-4H3,(H2,24,26)(H,25,28)/t17-/m1/s1.
What are the key properties of N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 414.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 56654779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).