4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione

C42H78N6O2 — CID 139822898

IUPAC4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione
SMILESCCCCCCCCCCCCCCCCCCNc1nc2c(NCCCCCCCCCCCCCCCCCC)nc(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C42H78N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-39-37-38(46-42(50)47-39)40(49)48-41(45-37)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H2,43,46,47,50)(H2,44,45,48,49)
InChIKeyDBJYBHJZTLJXDS-UHFFFAOYSA-N
MW699.13 g/mol
LogP12.35
Rot. Bonds36

About 4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione

4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione (PubChem CID 139822898) has the molecular formula C42H78N6O2 and a molecular weight of 699.13 g/mol. Its IUPAC name is 4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione.

Molecular Properties

Compound Name4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione
PubChem CID139822898
Molecular FormulaC42H78N6O2
Molecular Weight699.13 g/mol
Exact Mass698.62
IUPAC Name4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione
SMILESCCCCCCCCCCCCCCCCCCNc1nc2c(NCCCCCCCCCCCCCCCCCC)nc(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C42H78N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-39-37-38(46-42(50)47-39)40(49)48-41(45-37)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H2,43,46,47,50)(H2,44,45,48,49)
InChIKeyDBJYBHJZTLJXDS-UHFFFAOYSA-N
XLogP12.35
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.13
LogP ≤ 512.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione?
The IUPAC name of 4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione (CID 139822898) is 4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione.
What is the SMILES notation for 4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione?
The canonical SMILES for 4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione is CCCCCCCCCCCCCCCCCCNc1nc2c(NCCCCCCCCCCCCCCCCCC)nc(=O)[nH]c2c(=O)[nH]1.
What is the InChIKey of 4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione?
The InChIKey is DBJYBHJZTLJXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-39-37-38(46-42(50)47-39)40(49)48-41(45-37)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H2,43,46,47,50)(H2,44,45,48,49).
What are the key properties of 4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione?
4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione has a molecular weight of 699.13 g/mol, XLogP of 12.35, 36 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione is sourced from PubChem (CID 139822898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).