(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

C24H21N5O — CID 175177130

IUPAC(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)C[C@@]2(c3ccccc3)c3nc(-c4cncnc4)ncc3CC[C@@H]12
InChIInChI=1S/C24H21N5O/c1-15-20-8-7-16-13-28-23(18-11-26-14-27-12-18)29-22(16)24(20,9-17(10-25)21(15)30)19-5-3-2-4-6-19/h2-6,11-15,17,20H,7-9H2,1H3/t15-,17?,20-,24-/m0/s1
InChIKeyIWUZRDHSNIJDCX-QGBYRXKYSA-N
MW395.47 g/mol
LogP3.53
Rot. Bonds2

About (6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 175177130) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is (6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID175177130
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)C[C@@]2(c3ccccc3)c3nc(-c4cncnc4)ncc3CC[C@@H]12
InChIInChI=1S/C24H21N5O/c1-15-20-8-7-16-13-28-23(18-11-26-14-27-12-18)29-22(16)24(20,9-17(10-25)21(15)30)19-5-3-2-4-6-19/h2-6,11-15,17,20H,7-9H2,1H3/t15-,17?,20-,24-/m0/s1
InChIKeyIWUZRDHSNIJDCX-QGBYRXKYSA-N
XLogP3.53
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (CID 175177130) is (6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is C[C@@H]1C(=O)C(C#N)C[C@@]2(c3ccccc3)c3nc(-c4cncnc4)ncc3CC[C@@H]12.
What is the InChIKey of (6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is IWUZRDHSNIJDCX-QGBYRXKYSA-N. The full InChI is InChI=1S/C24H21N5O/c1-15-20-8-7-16-13-28-23(18-11-26-14-27-12-18)29-22(16)24(20,9-17(10-25)21(15)30)19-5-3-2-4-6-19/h2-6,11-15,17,20H,7-9H2,1H3/t15-,17?,20-,24-/m0/s1.
What are the key properties of (6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 395.47 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 175177130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).