(4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one

C22H21N5O2 — CID 7227997

IUPAC(4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@H]2c1ccccn1
InChIInChI=1S/C22H21N5O2/c1-22(2)11-15-18(16(28)12-22)19(14-8-5-6-10-23-14)26-20(24-15)27-21-25-13-7-3-4-9-17(13)29-21/h3-10,19H,11-12H2,1-2H3,(H2,24,25,26,27)/t19-/m0/s1
InChIKeyGDVZNNUXEGUATE-IBGZPJMESA-N
MW387.44 g/mol
LogP3.98
Rot. Bonds2

About (4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one

(4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 7227997) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is (4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name(4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one
PubChem CID7227997
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name(4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@H]2c1ccccn1
InChIInChI=1S/C22H21N5O2/c1-22(2)11-15-18(16(28)12-22)19(14-8-5-6-10-23-14)26-20(24-15)27-21-25-13-7-3-4-9-17(13)29-21/h3-10,19H,11-12H2,1-2H3,(H2,24,25,26,27)/t19-/m0/s1
InChIKeyGDVZNNUXEGUATE-IBGZPJMESA-N
XLogP3.98
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-(2-methylphenyl)-1,4,6,8-tetrahydroquinazolin-5-one
CID 7368974
2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4897010
(4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
CID 7356874
2-(1,3-benzoxazol-2-ylamino)-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926019
2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926030
(4R,7R)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-7-methyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 7660435
2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4889109
2-(1,3-benzoxazol-2-ylamino)-1'-benzyl-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,4'-piperidine]-5-one
CID 4886849
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 156898971
lithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine
CID 156898676
2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4889814
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one
CID 71660759

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of (4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one (CID 7227997) is (4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for (4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for (4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@H]2c1ccccn1.
What is the InChIKey of (4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is GDVZNNUXEGUATE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N5O2/c1-22(2)11-15-18(16(28)12-22)19(14-8-5-6-10-23-14)26-20(24-15)27-21-25-13-7-3-4-9-17(13)29-21/h3-10,19H,11-12H2,1-2H3,(H2,24,25,26,27)/t19-/m0/s1.
What are the key properties of (4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one?
(4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 387.44 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 7227997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).