(6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

C25H26N4O2 — CID 118291600

IUPAC(6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@H]1[C@@H]2CCc3cnc(-c4cncnc4)nc3[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C25H26N4O2/c1-17-21-8-7-18-15-28-23(19-13-26-16-27-14-19)29-22(18)24(21,20-5-3-2-4-6-20)9-10-25(17)30-11-12-31-25/h2-6,13-17,21H,7-12H2,1H3/t17-,21-,24+/m0/s1
InChIKeyHYNONNVGLURBLT-CODAWKSHSA-N
MW414.51 g/mol
LogP3.96
Rot. Bonds2

About (6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

(6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (PubChem CID 118291600) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].

Molecular Properties

Compound Name(6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
PubChem CID118291600
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@H]1[C@@H]2CCc3cnc(-c4cncnc4)nc3[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C25H26N4O2/c1-17-21-8-7-18-15-28-23(19-13-26-16-27-14-19)29-22(18)24(21,20-5-3-2-4-6-20)9-10-25(17)30-11-12-31-25/h2-6,13-17,21H,7-12H2,1H3/t17-,21-,24+/m0/s1
InChIKeyHYNONNVGLURBLT-CODAWKSHSA-N
XLogP3.96
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The IUPAC name of (6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (CID 118291600) is (6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].
What is the SMILES notation for (6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The canonical SMILES for (6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is C[C@H]1[C@@H]2CCc3cnc(-c4cncnc4)nc3[C@@]2(c2ccccc2)CCC12OCCO2.
What is the InChIKey of (6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The InChIKey is HYNONNVGLURBLT-CODAWKSHSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-17-21-8-7-18-15-28-23(19-13-26-16-27-14-19)29-22(18)24(21,20-5-3-2-4-6-20)9-10-25(17)30-11-12-31-25/h2-6,13-17,21H,7-12H2,1H3/t17-,21-,24+/m0/s1.
What are the key properties of (6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
(6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] has a molecular weight of 414.51 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aS,7'S,10'aS)-7'-methyl-10'a-phenyl-2'-pyrimidin-5-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is sourced from PubChem (CID 118291600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).