3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione

C21H25N3O2 — CID 166085943

IUPAC3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione
SMILESC=C/C(C)=C(/C=C\C)C(=C/N)\n1c(=O)[nH]c2c(c1=O)C=C(C)C(C)=CC2
InChIInChI=1S/C21H25N3O2/c1-6-8-16(13(3)7-2)19(12-22)24-20(25)17-11-15(5)14(4)9-10-18(17)23-21(24)26/h6-9,11-12H,2,10,22H2,1,3-5H3,(H,23,26)/b8-6-,16-13-,19-12+
InChIKeyPMYNOUGFFSBLMC-ZAXIUCKFSA-N
MW351.45 g/mol
LogP3.28
Rot. Bonds4

About 3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione

3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione (PubChem CID 166085943) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione
PubChem CID166085943
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione
SMILESC=C/C(C)=C(/C=C\C)C(=C/N)\n1c(=O)[nH]c2c(c1=O)C=C(C)C(C)=CC2
InChIInChI=1S/C21H25N3O2/c1-6-8-16(13(3)7-2)19(12-22)24-20(25)17-11-15(5)14(4)9-10-18(17)23-21(24)26/h6-9,11-12H,2,10,22H2,1,3-5H3,(H,23,26)/b8-6-,16-13-,19-12+
InChIKeyPMYNOUGFFSBLMC-ZAXIUCKFSA-N
XLogP3.28
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[(E)-3-aminobut-1-enyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 145925557
2,4-diamino-1-[1-(dimethylamino)propyl]-6-oxo-N-propylpyridine-3-carboxamide;N-methylmethanamine
CID 20223188
2,4-diamino-N,1-bis[3-(dimethylamino)propyl]-6-oxopyridine-3-carboxamide
CID 53847305
(E)-N-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 57853518
(E)-N-(5-aminopentyl)-3-(2-methylidene-4-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-enamide
CID 58287948
(E)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)-N-propylprop-2-enamide
CID 59687239
(E)-N-[2-(tert-butylamino)ethyl]-3-(1-tert-butyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 59687252
benzene;3-(2,4-dimethylbenzene-5-id-1-yl)-6-methyl-1H-pyrimidine-2,4-dione;yttrium
CID 59873181
5-Methylpyrido[1,2-c]pyrimidine-1,3-dione
CID 69937020
2,4-diamino-N,1-bis[1-(dimethylamino)propyl]-6-oxopyridine-3-carboxamide
CID 70431193
6-methyl-5-[(Z)-prop-1-enyl]-1H-pyrimidine-2,4-dione
CID 89271437
N-(3-aminopropyl)-3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 91140672

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione (CID 166085943) is 3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione is C=C/C(C)=C(/C=C\C)C(=C/N)\n1c(=O)[nH]c2c(c1=O)C=C(C)C(C)=CC2.
What is the InChIKey of 3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione?
The InChIKey is PMYNOUGFFSBLMC-ZAXIUCKFSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-6-8-16(13(3)7-2)19(12-22)24-20(25)17-11-15(5)14(4)9-10-18(17)23-21(24)26/h6-9,11-12H,2,10,22H2,1,3-5H3,(H,23,26)/b8-6-,16-13-,19-12+.
What are the key properties of 3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione?
3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione has a molecular weight of 351.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3Z)-1-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-6,7-dimethyl-1,9-dihydrocyclohepta[d]pyrimidine-2,4-dione is sourced from PubChem (CID 166085943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).