2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol

C27H30N6O2 — CID 46199584

IUPAC2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol
SMILESCOc1cc(Nc2nc3c(c(Cc4ccccc4)n2)CN(CCO)CC3)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H30N6O2/c1-19-16-33(18-28-19)25-9-8-21(15-26(25)35-2)29-27-30-23-10-11-32(12-13-34)17-22(23)24(31-27)14-20-6-4-3-5-7-20/h3-9,15-16,18,34H,10-14,17H2,1-2H3,(H,29,30,31)
InChIKeyYHFVAQLMYNNWMV-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.66
Rot. Bonds8

About 2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol

2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol (PubChem CID 46199584) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol.

Molecular Properties

Compound Name2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol
PubChem CID46199584
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol
SMILESCOc1cc(Nc2nc3c(c(Cc4ccccc4)n2)CN(CCO)CC3)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H30N6O2/c1-19-16-33(18-28-19)25-9-8-21(15-26(25)35-2)29-27-30-23-10-11-32(12-13-34)17-22(23)24(31-27)14-20-6-4-3-5-7-20/h3-9,15-16,18,34H,10-14,17H2,1-2H3,(H,29,30,31)
InChIKeyYHFVAQLMYNNWMV-UHFFFAOYSA-N
XLogP3.66
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol?
The IUPAC name of 2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol (CID 46199584) is 2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol.
What is the SMILES notation for 2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol?
The canonical SMILES for 2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol is COc1cc(Nc2nc3c(c(Cc4ccccc4)n2)CN(CCO)CC3)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol?
The InChIKey is YHFVAQLMYNNWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-19-16-33(18-28-19)25-9-8-21(15-26(25)35-2)29-27-30-23-10-11-32(12-13-34)17-22(23)24(31-27)14-20-6-4-3-5-7-20/h3-9,15-16,18,34H,10-14,17H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol?
2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol has a molecular weight of 470.58 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 46199584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).