1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione

C22H31N5O5 — CID 139574254

IUPAC1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CC2CCCC(CN=C=O)C2)c(=O)n(CC2CCCC(CN=C=O)C2)c1=O
InChIInChI=1S/C22H31N5O5/c1-25-20(30)26(12-18-6-2-4-16(8-18)10-23-14-28)22(32)27(21(25)31)13-19-7-3-5-17(9-19)11-24-15-29/h16-19H,2-13H2,1H3
InChIKeyWXEVHLDJNQWXFV-UHFFFAOYSA-N
MW445.52 g/mol
LogP0.99
Rot. Bonds8

About 1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione

1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 139574254) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione
PubChem CID139574254
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Name1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CC2CCCC(CN=C=O)C2)c(=O)n(CC2CCCC(CN=C=O)C2)c1=O
InChIInChI=1S/C22H31N5O5/c1-25-20(30)26(12-18-6-2-4-16(8-18)10-23-14-28)22(32)27(21(25)31)13-19-7-3-5-17(9-19)11-24-15-29/h16-19H,2-13H2,1H3
InChIKeyWXEVHLDJNQWXFV-UHFFFAOYSA-N
XLogP0.99
TPSA124.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 87195035
cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638773
trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638774
1-(isocyanatomethyl)-3-(nitrosomethyl)cyclohexane
CID 134350414
2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile
CID 87168153
1-(isocyanatomethyl)-3-methoxycyclohexane
CID 86105282
2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane
CID 150487523
ethyl-[3-(isocyanatomethyl)cyclohexyl]-(oxomethylidene)azanium
CID 87690239
1-(cyclobutylmethyl)-3-methylbenzimidazol-2-one
CID 115761324
isocyanatomethylcyclohexane;isocyanic acid
CID 139385004
[(1S)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate
CID 58129765
1-methyl-6-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-1,3,5-triazine-2,4-dione
CID 124926183

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione (CID 139574254) is 1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)n(CC2CCCC(CN=C=O)C2)c(=O)n(CC2CCCC(CN=C=O)C2)c1=O.
What is the InChIKey of 1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is WXEVHLDJNQWXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-25-20(30)26(12-18-6-2-4-16(8-18)10-23-14-28)22(32)27(21(25)31)13-19-7-3-5-17(9-19)11-24-15-29/h16-19H,2-13H2,1H3.
What are the key properties of 1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione?
1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 445.52 g/mol, XLogP of 0.99, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139574254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).