3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol

C32H42N6O8 — CID 11181239

IUPAC3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol
SMILESCOc1ccc(CN(C)c2nc(OCCCO)nc3c(N(C)Cc4ccc(OC)c(OC)c4)nc(OCCCO)nc23)cc1OC
InChIInChI=1S/C32H42N6O8/c1-37(19-21-9-11-23(41-3)25(17-21)43-5)29-27-28(34-31(35-29)45-15-7-13-39)30(36-32(33-27)46-16-8-14-40)38(2)20-22-10-12-24(42-4)26(18-22)44-6/h9-12,17-18,39-40H,7-8,13-16,19-20H2,1-6H3
InChIKeyGLCBAPORWWKQQY-UHFFFAOYSA-N
MW638.72 g/mol
LogP3.25
Rot. Bonds18

About 3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol

3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol (PubChem CID 11181239) has the molecular formula C32H42N6O8 and a molecular weight of 638.72 g/mol. Its IUPAC name is 3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol
PubChem CID11181239
Molecular FormulaC32H42N6O8
Molecular Weight638.72 g/mol
Exact Mass638.31
IUPAC Name3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol
SMILESCOc1ccc(CN(C)c2nc(OCCCO)nc3c(N(C)Cc4ccc(OC)c(OC)c4)nc(OCCCO)nc23)cc1OC
InChIInChI=1S/C32H42N6O8/c1-37(19-21-9-11-23(41-3)25(17-21)43-5)29-27-28(34-31(35-29)45-15-7-13-39)30(36-32(33-27)46-16-8-14-40)38(2)20-22-10-12-24(42-4)26(18-22)44-6/h9-12,17-18,39-40H,7-8,13-16,19-20H2,1-6H3
InChIKeyGLCBAPORWWKQQY-UHFFFAOYSA-N
XLogP3.25
TPSA153.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
The IUPAC name of 3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol (CID 11181239) is 3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
The canonical SMILES for 3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol is COc1ccc(CN(C)c2nc(OCCCO)nc3c(N(C)Cc4ccc(OC)c(OC)c4)nc(OCCCO)nc23)cc1OC.
What is the InChIKey of 3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
The InChIKey is GLCBAPORWWKQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O8/c1-37(19-21-9-11-23(41-3)25(17-21)43-5)29-27-28(34-31(35-29)45-15-7-13-39)30(36-32(33-27)46-16-8-14-40)38(2)20-22-10-12-24(42-4)26(18-22)44-6/h9-12,17-18,39-40H,7-8,13-16,19-20H2,1-6H3.
What are the key properties of 3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol has a molecular weight of 638.72 g/mol, XLogP of 3.25, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,8-bis[(3,4-dimethoxyphenyl)methyl-methylamino]-2-(3-hydroxypropoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol is sourced from PubChem (CID 11181239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).