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

C29H36N6O6 — CID 20691593

IUPAC3-[2-(2-hydroxyethoxy)-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(OCCO)nc23)cc1
InChIInChI=1S/C29H36N6O6/c1-34(18-20-6-10-22(38-3)11-7-20)26-25-24(30-28(32-26)40-16-5-14-36)27(33-29(31-25)41-17-15-37)35(2)19-21-8-12-23(39-4)13-9-21/h6-13,36-37H,5,14-19H2,1-4H3
InChIKeyPPNPDMWXQPTQOB-UHFFFAOYSA-N
MW564.64 g/mol
LogP2.84
Rot. Bonds15

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

3-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol (PubChem CID 20691593) has the molecular formula C29H36N6O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol
PubChem CID20691593
Molecular FormulaC29H36N6O6
Molecular Weight564.64 g/mol
Exact Mass564.27
IUPAC Name3-[2-(2-hydroxyethoxy)-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(OCCO)nc23)cc1
InChIInChI=1S/C29H36N6O6/c1-34(18-20-6-10-22(38-3)11-7-20)26-25-24(30-28(32-26)40-16-5-14-36)27(33-29(31-25)41-17-15-37)35(2)19-21-8-12-23(39-4)13-9-21/h6-13,36-37H,5,14-19H2,1-4H3
InChIKeyPPNPDMWXQPTQOB-UHFFFAOYSA-N
XLogP2.84
TPSA135.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 52.84
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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Related Compounds

[2-[(4-methoxyphenyl)methyl-methylamino]-3-pyridinyl]methanol
CID 55134024
N-[(4-methoxyphenyl)methyl]-N,5,6-trimethylpyrimidin-4-amine
CID 165435267
2-[2-[(4-methoxyphenyl)methyl-methylamino]ethoxy]ethanol
CID 61417751
4-N-[(4-methoxyphenyl)methyl]-4-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80794484
[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-(hydroxymethyl)pyrimidin-5-yl]carbamic acid
CID 174231975
5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136970981
4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine
CID 80794758
3-bromo-N-[(4-methoxyphenyl)methyl]-N,4-dimethylpyridin-2-amine
CID 106876733
5-bromo-N-[(4-methoxyphenyl)methyl]-N,3-dimethylpyridin-2-amine
CID 112697433
2-N-[(4-methoxyphenyl)methyl]-2-N,5-dimethylpyridine-2,3-diamine
CID 66277992
6-bromo-N-[(4-methoxyphenyl)methyl]-N-methylimidazo[1,2-a]pyrazin-8-amine
CID 79953825
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417517

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
The IUPAC name of 3-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol (CID 20691593) is 3-[2-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
The canonical SMILES for 3-[2-(2-hydroxyethoxy)-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(OCCO)nc23)cc1.
What is the InChIKey of 3-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
The InChIKey is PPNPDMWXQPTQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O6/c1-34(18-20-6-10-22(38-3)11-7-20)26-25-24(30-28(32-26)40-16-5-14-36)27(33-29(31-25)41-17-15-37)35(2)19-21-8-12-23(39-4)13-9-21/h6-13,36-37H,5,14-19H2,1-4H3.
What are the key properties of 3-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
3-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol has a molecular weight of 564.64 g/mol, XLogP of 2.84, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol is sourced from PubChem (CID 20691593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).