2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine

C44H34N4 — CID 130184177

IUPAC2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
SMILESC1=CCNC(c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)cc(C4N=C(c5ccccc5)C=C(c5ccccc5)N4)c3)cc2)=C1
InChIInChI=1S/C44H34N4/c1-3-11-33(12-4-1)42-30-43(34-13-5-2-6-14-34)48-44(47-42)39-28-37(31-17-21-35(22-18-31)40-15-7-9-25-45-40)27-38(29-39)32-19-23-36(24-20-32)41-16-8-10-26-46-41/h1-25,27-30,44,46-47H,26H2
InChIKeyUVXQXLMXWWRAEO-UHFFFAOYSA-N
MW618.78 g/mol
LogP9.72
Rot. Bonds7

About 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine

2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine (PubChem CID 130184177) has the molecular formula C44H34N4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine.

Molecular Properties

Compound Name2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
PubChem CID130184177
Molecular FormulaC44H34N4
Molecular Weight618.78 g/mol
Exact Mass618.28
IUPAC Name2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
SMILESC1=CCNC(c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)cc(C4N=C(c5ccccc5)C=C(c5ccccc5)N4)c3)cc2)=C1
InChIInChI=1S/C44H34N4/c1-3-11-33(12-4-1)42-30-43(34-13-5-2-6-14-34)48-44(47-42)39-28-37(31-17-21-35(22-18-31)40-15-7-9-25-45-40)27-38(29-39)32-19-23-36(24-20-32)41-16-8-10-26-46-41/h1-25,27-30,44,46-47H,26H2
InChIKeyUVXQXLMXWWRAEO-UHFFFAOYSA-N
XLogP9.72
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-anthracen-2-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 118363110
4-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-phenylphenyl]-2,6-diphenylpyridine
CID 122431199
3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline
CID 118585090
2-[3-(1,2-dihydropyridin-6-yl)-5-triphenylen-2-ylphenyl]pyridine
CID 146359971
2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine
CID 118363119
2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine
CID 118860842
2-(1,2-dihydropyridin-6-yl)-5-[3-phenyl-10-(6-pyridin-2-yl-3-pyridinyl)anthracen-9-yl]pyridine
CID 167110101
7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline
CID 134559457
2-phenyl-4,6-bis[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 153197016
6-(1,2-dihydropyridin-6-yl)-4-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,2-dihydropyrimidine
CID 155443070
4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine
CID 167167379
2-[24-(1,2-dihydropyridin-2-yl)-11,18-bis(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine
CID 118861048

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
The IUPAC name of 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine (CID 130184177) is 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine.
What is the SMILES notation for 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
The canonical SMILES for 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine is C1=CCNC(c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)cc(C4N=C(c5ccccc5)C=C(c5ccccc5)N4)c3)cc2)=C1.
What is the InChIKey of 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
The InChIKey is UVXQXLMXWWRAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4/c1-3-11-33(12-4-1)42-30-43(34-13-5-2-6-14-34)48-44(47-42)39-28-37(31-17-21-35(22-18-31)40-15-7-9-25-45-40)27-38(29-39)32-19-23-36(24-20-32)41-16-8-10-26-46-41/h1-25,27-30,44,46-47H,26H2.
What are the key properties of 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine has a molecular weight of 618.78 g/mol, XLogP of 9.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine is sourced from PubChem (CID 130184177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).