(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

C25H23N5O — CID 118291131

IUPAC(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCc1nc(-c2cncnc2)c2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C25H23N5O/c1-15-21-9-8-20-22(18-11-26-14-27-12-18)29-16(2)30-24(20)25(21,19-6-4-3-5-7-19)10-17-13-28-31-23(15)17/h3-7,11-15,21H,8-10H2,1-2H3/t15-,21-,25+/m0/s1
InChIKeyUEEGSQYWMJVZJU-HHCYOLOASA-N
MW409.49 g/mol
LogP4.44
Rot. Bonds2

About (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (PubChem CID 118291131) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.

Molecular Properties

Compound Name(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
PubChem CID118291131
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCc1nc(-c2cncnc2)c2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C25H23N5O/c1-15-21-9-8-20-22(18-11-26-14-27-12-18)29-16(2)30-24(20)25(21,19-6-4-3-5-7-19)10-17-13-28-31-23(15)17/h3-7,11-15,21H,8-10H2,1-2H3/t15-,21-,25+/m0/s1
InChIKeyUEEGSQYWMJVZJU-HHCYOLOASA-N
XLogP4.44
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The IUPAC name of (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (CID 118291131) is (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.
What is the SMILES notation for (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The canonical SMILES for (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is Cc1nc(-c2cncnc2)c2c(n1)[C@@]1(c3ccccc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The InChIKey is UEEGSQYWMJVZJU-HHCYOLOASA-N. The full InChI is InChI=1S/C25H23N5O/c1-15-21-9-8-20-22(18-11-26-14-27-12-18)29-16(2)30-24(20)25(21,19-6-4-3-5-7-19)10-17-13-28-31-23(15)17/h3-7,11-15,21H,8-10H2,1-2H3/t15-,21-,25+/m0/s1.
What are the key properties of (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline has a molecular weight of 409.49 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 118291131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).