4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione

C21H34N6O2 — CID 136688380

IUPAC4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione
SMILESC=CCNc1nc2c(c(N)nc(=O)n2CCCCCCCCCCCC)c(=O)[nH]1
InChIInChI=1S/C21H34N6O2/c1-3-5-6-7-8-9-10-11-12-13-15-27-18-16(17(22)24-21(27)29)19(28)26-20(25-18)23-14-4-2/h4H,2-3,5-15H2,1H3,(H2,22,24,29)(H2,23,25,26,28)
InChIKeyYYVRUJDBOVPEKE-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.58
Rot. Bonds14

About 4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione

4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione (PubChem CID 136688380) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione
PubChem CID136688380
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione
SMILESC=CCNc1nc2c(c(N)nc(=O)n2CCCCCCCCCCCC)c(=O)[nH]1
InChIInChI=1S/C21H34N6O2/c1-3-5-6-7-8-9-10-11-12-13-15-27-18-16(17(22)24-21(27)29)19(28)26-20(25-18)23-14-4-2/h4H,2-3,5-15H2,1H3,(H2,22,24,29)(H2,23,25,26,28)
InChIKeyYYVRUJDBOVPEKE-UHFFFAOYSA-N
XLogP3.58
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione with MolForge

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Related Compounds

3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione
CID 3696919
9-methyl-2-(prop-2-enylamino)-7,8-dihydro-1H-purin-6-one
CID 142123684
2-amino-9-hexyl-8-methyl-1H-purin-6-one
CID 135415609
(2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid
CID 164982873
N'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide
CID 143600172
6-amino-1-butyl-5-[3-methylbutyl(prop-2-enyl)amino]pyrimidine-2,4-dione
CID 71943511
5,7-dimethyl-2-(propylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 170237991
6-hydrazinyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one
CID 59853805
3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429823
2-amino-9-octyl-1H-purin-6-one
CID 135415590
3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one
CID 143469327
1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 90337163

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione?
The IUPAC name of 4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione (CID 136688380) is 4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione is C=CCNc1nc2c(c(N)nc(=O)n2CCCCCCCCCCCC)c(=O)[nH]1.
What is the InChIKey of 4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione?
The InChIKey is YYVRUJDBOVPEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-3-5-6-7-8-9-10-11-12-13-15-27-18-16(17(22)24-21(27)29)19(28)26-20(25-18)23-14-4-2/h4H,2-3,5-15H2,1H3,(H2,22,24,29)(H2,23,25,26,28).
What are the key properties of 4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione?
4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione has a molecular weight of 402.54 g/mol, XLogP of 3.58, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-dodecyl-7-(prop-2-enylamino)-6H-pyrimido[4,5-d]pyrimidine-2,5-dione is sourced from PubChem (CID 136688380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).