(4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile

C20H18N4O2 — CID 143422350

IUPAC(4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc3ccccc3c(=O)[nH]2)c2cc(C#N)ccc2O1
InChIInChI=1S/C20H18N4O2/c1-20(2)10-16(14-9-12(11-21)7-8-17(14)26-20)23-19-22-15-6-4-3-5-13(15)18(25)24-19/h3-9,16H,10H2,1-2H3,(H2,22,23,24,25)/t16-/m0/s1
InChIKeyTWJCEAIMAIZCMS-INIZCTEOSA-N
MW346.39 g/mol
LogP3.51
Rot. Bonds2

About (4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile

(4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile (PubChem CID 143422350) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile
PubChem CID143422350
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name(4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc3ccccc3c(=O)[nH]2)c2cc(C#N)ccc2O1
InChIInChI=1S/C20H18N4O2/c1-20(2)10-16(14-9-12(11-21)7-8-17(14)26-20)23-19-22-15-6-4-3-5-13(15)18(25)24-19/h3-9,16H,10H2,1-2H3,(H2,22,23,24,25)/t16-/m0/s1
InChIKeyTWJCEAIMAIZCMS-INIZCTEOSA-N
XLogP3.51
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile (CID 143422350) is (4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile is CC1(C)C[C@H](Nc2nc3ccccc3c(=O)[nH]2)c2cc(C#N)ccc2O1.
What is the InChIKey of (4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is TWJCEAIMAIZCMS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-20(2)10-16(14-9-12(11-21)7-8-17(14)26-20)23-19-22-15-6-4-3-5-13(15)18(25)24-19/h3-9,16H,10H2,1-2H3,(H2,22,23,24,25)/t16-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile?
(4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 346.39 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-[(4-oxo-3H-quinazolin-2-yl)amino]-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 143422350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).