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

C22H40N8O4 — CID 16755880

IUPAC2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(tert-butylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCC(C)(C)Nc1nc(N(CCO)CCO)nc2c(NC(C)(C)C)nc(N(CCO)CCO)nc12
InChIInChI=1S/C22H40N8O4/c1-21(2,3)27-17-15-16(24-19(25-17)29(7-11-31)8-12-32)18(28-22(4,5)6)26-20(23-15)30(9-13-33)10-14-34/h31-34H,7-14H2,1-6H3,(H,24,25,27)(H,23,26,28)
InChIKeyMEXKRNKLNAUNFE-UHFFFAOYSA-N
MW480.61 g/mol
LogP0.42
Rot. Bonds12

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

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(tert-butylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 16755880) has the molecular formula C22H40N8O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(tert-butylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(tert-butylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID16755880
Molecular FormulaC22H40N8O4
Molecular Weight480.61 g/mol
Exact Mass480.32
IUPAC Name2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(tert-butylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCC(C)(C)Nc1nc(N(CCO)CCO)nc2c(NC(C)(C)C)nc(N(CCO)CCO)nc12
InChIInChI=1S/C22H40N8O4/c1-21(2,3)27-17-15-16(24-19(25-17)29(7-11-31)8-12-32)18(28-22(4,5)6)26-20(23-15)30(9-13-33)10-14-34/h31-34H,7-14H2,1-6H3,(H,24,25,27)(H,23,26,28)
InChIKeyMEXKRNKLNAUNFE-UHFFFAOYSA-N
XLogP0.42
TPSA163.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500480.61
LogP ≤ 50.42
H-Bond Donors ≤ 56
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(tert-butylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(tert-butylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (CID 16755880) is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(tert-butylamino)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(tert-butylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(tert-butylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is CC(C)(C)Nc1nc(N(CCO)CCO)nc2c(NC(C)(C)C)nc(N(CCO)CCO)nc12.
What is the InChIKey of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(tert-butylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is MEXKRNKLNAUNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N8O4/c1-21(2,3)27-17-15-16(24-19(25-17)29(7-11-31)8-12-32)18(28-22(4,5)6)26-20(23-15)30(9-13-33)10-14-34/h31-34H,7-14H2,1-6H3,(H,24,25,27)(H,23,26,28).
What are the key properties of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(tert-butylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(tert-butylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 480.61 g/mol, XLogP of 0.42, 12 rotatable bonds, 6 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(tert-butylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 16755880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).