2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

C30H56N8O4 — CID 16756535

IUPAC2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCCCCN(CCCC)c1nc(N(CCO)CCO)nc2c(N(CCCC)CCCC)nc(N(CCO)CCO)nc12
InChIInChI=1S/C30H56N8O4/c1-5-9-13-35(14-10-6-2)27-25-26(32-29(33-27)37(17-21-39)18-22-40)28(36(15-11-7-3)16-12-8-4)34-30(31-25)38(19-23-41)20-24-42/h39-42H,5-24H2,1-4H3
InChIKeyUTMGQCIXSKRSNE-UHFFFAOYSA-N
MW592.83 g/mol
LogP2.82
Rot. Bonds24

About 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 16756535) has the molecular formula C30H56N8O4 and a molecular weight of 592.83 g/mol. Its IUPAC name is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID16756535
Molecular FormulaC30H56N8O4
Molecular Weight592.83 g/mol
Exact Mass592.44
IUPAC Name2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCCCCN(CCCC)c1nc(N(CCO)CCO)nc2c(N(CCCC)CCCC)nc(N(CCO)CCO)nc12
InChIInChI=1S/C30H56N8O4/c1-5-9-13-35(14-10-6-2)27-25-26(32-29(33-27)37(17-21-39)18-22-40)28(36(15-11-7-3)16-12-8-4)34-30(31-25)38(19-23-41)20-24-42/h39-42H,5-24H2,1-4H3
InChIKeyUTMGQCIXSKRSNE-UHFFFAOYSA-N
XLogP2.82
TPSA145.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (CID 16756535) is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is CCCCN(CCCC)c1nc(N(CCO)CCO)nc2c(N(CCCC)CCCC)nc(N(CCO)CCO)nc12.
What is the InChIKey of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is UTMGQCIXSKRSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N8O4/c1-5-9-13-35(14-10-6-2)27-25-26(32-29(33-27)37(17-21-39)18-22-40)28(36(15-11-7-3)16-12-8-4)34-30(31-25)38(19-23-41)20-24-42/h39-42H,5-24H2,1-4H3.
What are the key properties of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 592.83 g/mol, XLogP of 2.82, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dibutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 16756535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).