(4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

C21H19F3N4O3 — CID 163399051

IUPAC(4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESCc1nc(CO)[nH]c(=O)c1Cc1ccc2c(c1)NC(=O)N[C@]2(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C21H19F3N4O3/c1-11-14(18(30)27-17(10-29)25-11)8-13-4-5-15-16(9-13)26-19(31)28-20(15,21(22,23)24)7-6-12-2-3-12/h4-5,9,12,29H,2-3,8,10H2,1H3,(H,25,27,30)(H2,26,28,31)/t20-/m0/s1
InChIKeyRUKKHXQZAHQGFH-FQEVSTJZSA-N
MW432.40 g/mol
LogP2.47
Rot. Bonds3

About (4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

(4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 163399051) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is (4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name(4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
PubChem CID163399051
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name(4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESCc1nc(CO)[nH]c(=O)c1Cc1ccc2c(c1)NC(=O)N[C@]2(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C21H19F3N4O3/c1-11-14(18(30)27-17(10-29)25-11)8-13-4-5-15-16(9-13)26-19(31)28-20(15,21(22,23)24)7-6-12-2-3-12/h4-5,9,12,29H,2-3,8,10H2,1H3,(H,25,27,30)(H2,26,28,31)/t20-/m0/s1
InChIKeyRUKKHXQZAHQGFH-FQEVSTJZSA-N
XLogP2.47
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The IUPAC name of (4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (CID 163399051) is (4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for (4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The canonical SMILES for (4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is Cc1nc(CO)[nH]c(=O)c1Cc1ccc2c(c1)NC(=O)N[C@]2(C#CC1CC1)C(F)(F)F.
What is the InChIKey of (4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The InChIKey is RUKKHXQZAHQGFH-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-11-14(18(30)27-17(10-29)25-11)8-13-4-5-15-16(9-13)26-19(31)28-20(15,21(22,23)24)7-6-12-2-3-12/h4-5,9,12,29H,2-3,8,10H2,1H3,(H,25,27,30)(H2,26,28,31)/t20-/m0/s1.
What are the key properties of (4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
(4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 432.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-cyclopropylethynyl)-7-[[2-(hydroxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 163399051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).