1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine

C42H48N12 — CID 165167500

IUPAC1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine
SMILESc1cc(-c2cc(-c3cccc(N4CCCN5CCCN=C54)n3)cc(-c3cccc(N4CCCN5CCCN=C54)n3)c2)nc(N2CCCN3CCCN=C32)c1
InChIInChI=1S/C42H48N12/c1-10-34(46-37(13-1)52-25-7-22-49-19-4-16-43-40(49)52)31-28-32(35-11-2-14-38(47-35)53-26-8-23-50-20-5-17-44-41(50)53)30-33(29-31)36-12-3-15-39(48-36)54-27-9-24-51-21-6-18-45-42(51)54/h1-3,10-15,28-30H,4-9,16-27H2
InChIKeyFLWUFDXKCPMRMV-UHFFFAOYSA-N
MW720.93 g/mol
LogP5.69
Rot. Bonds6

About 1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine

1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine (PubChem CID 165167500) has the molecular formula C42H48N12 and a molecular weight of 720.93 g/mol. Its IUPAC name is 1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine.

Molecular Properties

Compound Name1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine
PubChem CID165167500
Molecular FormulaC42H48N12
Molecular Weight720.93 g/mol
Exact Mass720.41
IUPAC Name1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine
SMILESc1cc(-c2cc(-c3cccc(N4CCCN5CCCN=C54)n3)cc(-c3cccc(N4CCCN5CCCN=C54)n3)c2)nc(N2CCCN3CCCN=C32)c1
InChIInChI=1S/C42H48N12/c1-10-34(46-37(13-1)52-25-7-22-49-19-4-16-43-40(49)52)31-28-32(35-11-2-14-38(47-35)53-26-8-23-50-20-5-17-44-41(50)53)30-33(29-31)36-12-3-15-39(48-36)54-27-9-24-51-21-6-18-45-42(51)54/h1-3,10-15,28-30H,4-9,16-27H2
InChIKeyFLWUFDXKCPMRMV-UHFFFAOYSA-N
XLogP5.69
TPSA95.19 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.93
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine?
The IUPAC name of 1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine (CID 165167500) is 1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine.
What is the SMILES notation for 1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine?
The canonical SMILES for 1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine is c1cc(-c2cc(-c3cccc(N4CCCN5CCCN=C54)n3)cc(-c3cccc(N4CCCN5CCCN=C54)n3)c2)nc(N2CCCN3CCCN=C32)c1.
What is the InChIKey of 1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine?
The InChIKey is FLWUFDXKCPMRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N12/c1-10-34(46-37(13-1)52-25-7-22-49-19-4-16-43-40(49)52)31-28-32(35-11-2-14-38(47-35)53-26-8-23-50-20-5-17-44-41(50)53)30-33(29-31)36-12-3-15-39(48-36)54-27-9-24-51-21-6-18-45-42(51)54/h1-3,10-15,28-30H,4-9,16-27H2.
What are the key properties of 1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine?
1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine has a molecular weight of 720.93 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3,5-bis[6-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine is sourced from PubChem (CID 165167500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).