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

C30H38N6O6 — CID 11307721

IUPAC3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol
SMILESCOc1ccc(CN(C)c2nc(OCCCO)nc3c(N(C)Cc4ccc(OC)cc4)nc(OCCCO)nc23)cc1
InChIInChI=1S/C30H38N6O6/c1-35(19-21-7-11-23(39-3)12-8-21)27-25-26(32-29(33-27)41-17-5-15-37)28(34-30(31-25)42-18-6-16-38)36(2)20-22-9-13-24(40-4)14-10-22/h7-14,37-38H,5-6,15-20H2,1-4H3
InChIKeyAGJJWVDBDKABMG-UHFFFAOYSA-N
MW578.67 g/mol
LogP3.23
Rot. Bonds16

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

3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol (PubChem CID 11307721) has the molecular formula C30H38N6O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol
PubChem CID11307721
Molecular FormulaC30H38N6O6
Molecular Weight578.67 g/mol
Exact Mass578.29
IUPAC Name3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol
SMILESCOc1ccc(CN(C)c2nc(OCCCO)nc3c(N(C)Cc4ccc(OC)cc4)nc(OCCCO)nc23)cc1
InChIInChI=1S/C30H38N6O6/c1-35(19-21-7-11-23(39-3)12-8-21)27-25-26(32-29(33-27)41-17-5-15-37)28(34-30(31-25)42-18-6-16-38)36(2)20-22-9-13-24(40-4)14-10-22/h7-14,37-38H,5-6,15-20H2,1-4H3
InChIKeyAGJJWVDBDKABMG-UHFFFAOYSA-N
XLogP3.23
TPSA135.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
The IUPAC name of 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol (CID 11307721) is 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
The canonical SMILES for 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol is COc1ccc(CN(C)c2nc(OCCCO)nc3c(N(C)Cc4ccc(OC)cc4)nc(OCCCO)nc23)cc1.
What is the InChIKey of 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
The InChIKey is AGJJWVDBDKABMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O6/c1-35(19-21-7-11-23(39-3)12-8-21)27-25-26(32-29(33-27)41-17-5-15-37)28(34-30(31-25)42-18-6-16-38)36(2)20-22-9-13-24(40-4)14-10-22/h7-14,37-38H,5-6,15-20H2,1-4H3.
What are the key properties of 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol has a molecular weight of 578.67 g/mol, XLogP of 3.23, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol is sourced from PubChem (CID 11307721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).