2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride

C30H36Cl2N4 — CID 90664993

IUPAC2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride
SMILESCC1(C)CN=C(c2ccc(-c3cccc(-c4ccc(C5=NCC(C)(C)CN5)cc4)c3)cc2)NC1.Cl.Cl
InChIInChI=1S/C30H34N4.2ClH/c1-29(2)17-31-27(32-18-29)23-12-8-21(9-13-23)25-6-5-7-26(16-25)22-10-14-24(15-11-22)28-33-19-30(3,4)20-34-28;;/h5-16H,17-20H2,1-4H3,(H,31,32)(H,33,34);2*1H
InChIKeyJNDSVJCTJRGPGE-UHFFFAOYSA-N
MW523.55 g/mol
LogP6.62
Rot. Bonds4

About 2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride

2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride (PubChem CID 90664993) has the molecular formula C30H36Cl2N4 and a molecular weight of 523.55 g/mol. Its IUPAC name is 2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride.

Molecular Properties

Compound Name2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride
PubChem CID90664993
Molecular FormulaC30H36Cl2N4
Molecular Weight523.55 g/mol
Exact Mass522.23
IUPAC Name2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride
SMILESCC1(C)CN=C(c2ccc(-c3cccc(-c4ccc(C5=NCC(C)(C)CN5)cc4)c3)cc2)NC1.Cl.Cl
InChIInChI=1S/C30H34N4.2ClH/c1-29(2)17-31-27(32-18-29)23-12-8-21(9-13-23)25-6-5-7-26(16-25)22-10-14-24(15-11-22)28-33-19-30(3,4)20-34-28;;/h5-16H,17-20H2,1-4H3,(H,31,32)(H,33,34);2*1H
InChIKeyJNDSVJCTJRGPGE-UHFFFAOYSA-N
XLogP6.62
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride?
The IUPAC name of 2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride (CID 90664993) is 2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride.
What is the SMILES notation for 2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride?
The canonical SMILES for 2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride is CC1(C)CN=C(c2ccc(-c3cccc(-c4ccc(C5=NCC(C)(C)CN5)cc4)c3)cc2)NC1.Cl.Cl.
What is the InChIKey of 2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride?
The InChIKey is JNDSVJCTJRGPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4.2ClH/c1-29(2)17-31-27(32-18-29)23-12-8-21(9-13-23)25-6-5-7-26(16-25)22-10-14-24(15-11-22)28-33-19-30(3,4)20-34-28;;/h5-16H,17-20H2,1-4H3,(H,31,32)(H,33,34);2*1H.
What are the key properties of 2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride?
2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride has a molecular weight of 523.55 g/mol, XLogP of 6.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride is sourced from PubChem (CID 90664993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).