2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol

C28H36N8O6 — CID 11753514

IUPAC2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCOc1ccc(CNc2nc(NCCO)nc3c(NCc4ccc(OC)c(OC)c4)nc(NCCO)nc23)cc1OC
InChIInChI=1S/C28H36N8O6/c1-39-19-7-5-17(13-21(19)41-3)15-31-25-23-24(34-27(35-25)29-9-11-37)26(36-28(33-23)30-10-12-38)32-16-18-6-8-20(40-2)22(14-18)42-4/h5-8,13-14,37-38H,9-12,15-16H2,1-4H3,(H2,29,31,34,35)(H2,30,32,33,36)
InChIKeyICMWKKIWHNIQHK-UHFFFAOYSA-N
MW580.65 g/mol
LogP2.49
Rot. Bonds16

About 2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol

2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol (PubChem CID 11753514) has the molecular formula C28H36N8O6 and a molecular weight of 580.65 g/mol. Its IUPAC name is 2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
PubChem CID11753514
Molecular FormulaC28H36N8O6
Molecular Weight580.65 g/mol
Exact Mass580.28
IUPAC Name2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCOc1ccc(CNc2nc(NCCO)nc3c(NCc4ccc(OC)c(OC)c4)nc(NCCO)nc23)cc1OC
InChIInChI=1S/C28H36N8O6/c1-39-19-7-5-17(13-21(19)41-3)15-31-25-23-24(34-27(35-25)29-9-11-37)26(36-28(33-23)30-10-12-38)32-16-18-6-8-20(40-2)22(14-18)42-4/h5-8,13-14,37-38H,9-12,15-16H2,1-4H3,(H2,29,31,34,35)(H2,30,32,33,36)
InChIKeyICMWKKIWHNIQHK-UHFFFAOYSA-N
XLogP2.49
TPSA177.06 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 52.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The IUPAC name of 2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol (CID 11753514) is 2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol is COc1ccc(CNc2nc(NCCO)nc3c(NCc4ccc(OC)c(OC)c4)nc(NCCO)nc23)cc1OC.
What is the InChIKey of 2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The InChIKey is ICMWKKIWHNIQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O6/c1-39-19-7-5-17(13-21(19)41-3)15-31-25-23-24(34-27(35-25)29-9-11-37)26(36-28(33-23)30-10-12-38)32-16-18-6-8-20(40-2)22(14-18)42-4/h5-8,13-14,37-38H,9-12,15-16H2,1-4H3,(H2,29,31,34,35)(H2,30,32,33,36).
What are the key properties of 2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol has a molecular weight of 580.65 g/mol, XLogP of 2.49, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol is sourced from PubChem (CID 11753514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).