N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine

C29H31N3 — CID 139208753

IUPACN-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine
SMILESCC(C)c1ccccc1C1=NC2CCCC2/C(=N\Cc2ccc(-c3ccccc3)cc2)N1
InChIInChI=1S/C29H31N3/c1-20(2)24-11-6-7-12-25(24)29-31-27-14-8-13-26(27)28(32-29)30-19-21-15-17-23(18-16-21)22-9-4-3-5-10-22/h3-7,9-12,15-18,20,26-27H,8,13-14,19H2,1-2H3,(H,30,31,32)
InChIKeyIXPSPTMNZSMGJJ-UHFFFAOYSA-N
MW421.59 g/mol
LogP6.59
Rot. Bonds5

About N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine

N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine (PubChem CID 139208753) has the molecular formula C29H31N3 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine.

Molecular Properties

Compound NameN-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine
PubChem CID139208753
Molecular FormulaC29H31N3
Molecular Weight421.59 g/mol
Exact Mass421.25
IUPAC NameN-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine
SMILESCC(C)c1ccccc1C1=NC2CCCC2/C(=N\Cc2ccc(-c3ccccc3)cc2)N1
InChIInChI=1S/C29H31N3/c1-20(2)24-11-6-7-12-25(24)29-31-27-14-8-13-26(27)28(32-29)30-19-21-15-17-23(18-16-21)22-9-4-3-5-10-22/h3-7,9-12,15-18,20,26-27H,8,13-14,19H2,1-2H3,(H,30,31,32)
InChIKeyIXPSPTMNZSMGJJ-UHFFFAOYSA-N
XLogP6.59
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine?
The IUPAC name of N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine (CID 139208753) is N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine.
What is the SMILES notation for N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine?
The canonical SMILES for N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine is CC(C)c1ccccc1C1=NC2CCCC2/C(=N\Cc2ccc(-c3ccccc3)cc2)N1.
What is the InChIKey of N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine?
The InChIKey is IXPSPTMNZSMGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3/c1-20(2)24-11-6-7-12-25(24)29-31-27-14-8-13-26(27)28(32-29)30-19-21-15-17-23(18-16-21)22-9-4-3-5-10-22/h3-7,9-12,15-18,20,26-27H,8,13-14,19H2,1-2H3,(H,30,31,32).
What are the key properties of N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine?
N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine has a molecular weight of 421.59 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine is sourced from PubChem (CID 139208753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).