2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile

C33H31N7 — CID 46845920

IUPAC2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile
SMILESCC(C)Cc1nc(-c2ccccc2)ncc1-c1ncc(-c2ncc(C#N)c(C(C)C)n2)c(Cc2ccccc2)n1
InChIInChI=1S/C33H31N7/c1-21(2)15-28-26(19-36-31(38-28)24-13-9-6-10-14-24)32-37-20-27(29(39-32)16-23-11-7-5-8-12-23)33-35-18-25(17-34)30(40-33)22(3)4/h5-14,18-22H,15-16H2,1-4H3
InChIKeyAQHGYZQIMVUYTL-UHFFFAOYSA-N
MW525.66 g/mol
LogP6.84
Rot. Bonds8

About 2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile

2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile (PubChem CID 46845920) has the molecular formula C33H31N7 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile
PubChem CID46845920
Molecular FormulaC33H31N7
Molecular Weight525.66 g/mol
Exact Mass525.26
IUPAC Name2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile
SMILESCC(C)Cc1nc(-c2ccccc2)ncc1-c1ncc(-c2ncc(C#N)c(C(C)C)n2)c(Cc2ccccc2)n1
InChIInChI=1S/C33H31N7/c1-21(2)15-28-26(19-36-31(38-28)24-13-9-6-10-14-24)32-37-20-27(29(39-32)16-23-11-7-5-8-12-23)33-35-18-25(17-34)30(40-33)22(3)4/h5-14,18-22H,15-16H2,1-4H3
InChIKeyAQHGYZQIMVUYTL-UHFFFAOYSA-N
XLogP6.84
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile (CID 46845920) is 2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile is CC(C)Cc1nc(-c2ccccc2)ncc1-c1ncc(-c2ncc(C#N)c(C(C)C)n2)c(Cc2ccccc2)n1.
What is the InChIKey of 2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile?
The InChIKey is AQHGYZQIMVUYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7/c1-21(2)15-28-26(19-36-31(38-28)24-13-9-6-10-14-24)32-37-20-27(29(39-32)16-23-11-7-5-8-12-23)33-35-18-25(17-34)30(40-33)22(3)4/h5-14,18-22H,15-16H2,1-4H3.
What are the key properties of 2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile?
2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile has a molecular weight of 525.66 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-2-[4-(2-methylpropyl)-2-phenylpyrimidin-5-yl]pyrimidin-5-yl]-4-propan-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 46845920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).