(1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone

C29H26N2OS — CID 102036368

IUPAC(1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone
SMILESO=C(C1=C(c2ccccc2)N(Cc2ccccc2)CN(Cc2ccccc2)C1)c1cccs1
InChIInChI=1S/C29H26N2OS/c32-29(27-17-10-18-33-27)26-21-30(19-23-11-4-1-5-12-23)22-31(20-24-13-6-2-7-14-24)28(26)25-15-8-3-9-16-25/h1-18H,19-22H2
InChIKeyOPSLAMILCBAUHM-UHFFFAOYSA-N
MW450.61 g/mol
LogP6.32
Rot. Bonds7

About (1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone

(1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone (PubChem CID 102036368) has the molecular formula C29H26N2OS and a molecular weight of 450.61 g/mol. Its IUPAC name is (1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone
PubChem CID102036368
Molecular FormulaC29H26N2OS
Molecular Weight450.61 g/mol
Exact Mass450.18
IUPAC Name(1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone
SMILESO=C(C1=C(c2ccccc2)N(Cc2ccccc2)CN(Cc2ccccc2)C1)c1cccs1
InChIInChI=1S/C29H26N2OS/c32-29(27-17-10-18-33-27)26-21-30(19-23-11-4-1-5-12-23)22-31(20-24-13-6-2-7-14-24)28(26)25-15-8-3-9-16-25/h1-18H,19-22H2
InChIKeyOPSLAMILCBAUHM-UHFFFAOYSA-N
XLogP6.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate
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1,3-dibenzyl-2,4-dihydrobenzo[g]quinazoline-5,10-dione
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N-[(1-benzylpiperidin-4-ylidene)amino]thiophene-2-carboxamide
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1-benzyl-4-[fluoro(thiophen-2-yl)methylidene]piperidine
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1,3-dibenzyl-2,4-dihydrobenzo[h]quinazoline-5,6-dione
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2-(thiophene-2-carbonyl)cyclohexene-1-carboxylic acid
CID 130055994
2-phenylethylbenzene;thiophene-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone?
The IUPAC name of (1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone (CID 102036368) is (1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone is O=C(C1=C(c2ccccc2)N(Cc2ccccc2)CN(Cc2ccccc2)C1)c1cccs1.
What is the InChIKey of (1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone?
The InChIKey is OPSLAMILCBAUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2OS/c32-29(27-17-10-18-33-27)26-21-30(19-23-11-4-1-5-12-23)22-31(20-24-13-6-2-7-14-24)28(26)25-15-8-3-9-16-25/h1-18H,19-22H2.
What are the key properties of (1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone?
(1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone has a molecular weight of 450.61 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dibenzyl-6-phenyl-2,4-dihydropyrimidin-5-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 102036368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).