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

C22H40N8O4 — CID 16755878

IUPAC2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(2-methylpropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCC(C)CNc1nc(N(CCO)CCO)nc2c(NCC(C)C)nc(N(CCO)CCO)nc12
InChIInChI=1S/C22H40N8O4/c1-15(2)13-23-19-17-18(26-21(27-19)29(5-9-31)6-10-32)20(24-14-16(3)4)28-22(25-17)30(7-11-33)8-12-34/h15-16,31-34H,5-14H2,1-4H3,(H,23,26,27)(H,24,25,28)
InChIKeyCZRUEWCXCFNBLZ-UHFFFAOYSA-N
MW480.61 g/mol
LogP0.14
Rot. Bonds16

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

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(2-methylpropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 16755878) 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(2-methylpropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(2-methylpropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID16755878
Molecular FormulaC22H40N8O4
Molecular Weight480.61 g/mol
Exact Mass480.32
IUPAC Name2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(2-methylpropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCC(C)CNc1nc(N(CCO)CCO)nc2c(NCC(C)C)nc(N(CCO)CCO)nc12
InChIInChI=1S/C22H40N8O4/c1-15(2)13-23-19-17-18(26-21(27-19)29(5-9-31)6-10-32)20(24-14-16(3)4)28-22(25-17)30(7-11-33)8-12-34/h15-16,31-34H,5-14H2,1-4H3,(H,23,26,27)(H,24,25,28)
InChIKeyCZRUEWCXCFNBLZ-UHFFFAOYSA-N
XLogP0.14
TPSA163.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500480.61
LogP ≤ 50.14
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(2-methylpropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(2-methylpropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (CID 16755878) is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(2-methylpropylamino)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(2-methylpropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(2-methylpropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is CC(C)CNc1nc(N(CCO)CCO)nc2c(NCC(C)C)nc(N(CCO)CCO)nc12.
What is the InChIKey of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(2-methylpropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is CZRUEWCXCFNBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N8O4/c1-15(2)13-23-19-17-18(26-21(27-19)29(5-9-31)6-10-32)20(24-14-16(3)4)28-22(25-17)30(7-11-33)8-12-34/h15-16,31-34H,5-14H2,1-4H3,(H,23,26,27)(H,24,25,28).
What are the key properties of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(2-methylpropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(2-methylpropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 480.61 g/mol, XLogP of 0.14, 16 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(2-methylpropylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 16755878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).