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

C20H17F3N4O2 — CID 163399237

IUPAC(4S)-4-(2-cyclopropylethynyl)-7-[(4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESCc1nc[nH]c(=O)c1Cc1ccc2c(c1)NC(=O)N[C@]2(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C20H17F3N4O2/c1-11-14(17(28)25-10-24-11)8-13-4-5-15-16(9-13)26-18(29)27-19(15,20(21,22)23)7-6-12-2-3-12/h4-5,9-10,12H,2-3,8H2,1H3,(H,24,25,28)(H2,26,27,29)/t19-/m0/s1
InChIKeyMKTUPPARXOJGQH-IBGZPJMESA-N
MW402.38 g/mol
LogP2.98
Rot. Bonds2

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

(4S)-4-(2-cyclopropylethynyl)-7-[(4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 163399237) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is (4S)-4-(2-cyclopropylethynyl)-7-[(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-[(4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
PubChem CID163399237
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name(4S)-4-(2-cyclopropylethynyl)-7-[(4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESCc1nc[nH]c(=O)c1Cc1ccc2c(c1)NC(=O)N[C@]2(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C20H17F3N4O2/c1-11-14(17(28)25-10-24-11)8-13-4-5-15-16(9-13)26-18(29)27-19(15,20(21,22)23)7-6-12-2-3-12/h4-5,9-10,12H,2-3,8H2,1H3,(H,24,25,28)(H2,26,27,29)/t19-/m0/s1
InChIKeyMKTUPPARXOJGQH-IBGZPJMESA-N
XLogP2.98
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(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-[(4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (CID 163399237) is (4S)-4-(2-cyclopropylethynyl)-7-[(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-[(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-[(4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is Cc1nc[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-[(4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The InChIKey is MKTUPPARXOJGQH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-11-14(17(28)25-10-24-11)8-13-4-5-15-16(9-13)26-18(29)27-19(15,20(21,22)23)7-6-12-2-3-12/h4-5,9-10,12H,2-3,8H2,1H3,(H,24,25,28)(H2,26,27,29)/t19-/m0/s1.
What are the key properties of (4S)-4-(2-cyclopropylethynyl)-7-[(4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
(4S)-4-(2-cyclopropylethynyl)-7-[(4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 402.38 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-cyclopropylethynyl)-7-[(4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 163399237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).