2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide

C21H24BrN5O2 — CID 89473426

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide
SMILESCC1NC(Nc2nc3ccccc3o2)NC(c2ccccc2Br)C1C(=O)N(C)C
InChIInChI=1S/C21H24BrN5O2/c1-12-17(19(28)27(2)3)18(13-8-4-5-9-14(13)22)25-20(23-12)26-21-24-15-10-6-7-11-16(15)29-21/h4-12,17-18,20,23,25H,1-3H3,(H,24,26)
InChIKeyCWZMQWDEXMRLMV-UHFFFAOYSA-N
MW458.36 g/mol
LogP3.31
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide (PubChem CID 89473426) has the molecular formula C21H24BrN5O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide
PubChem CID89473426
Molecular FormulaC21H24BrN5O2
Molecular Weight458.36 g/mol
Exact Mass457.11
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide
SMILESCC1NC(Nc2nc3ccccc3o2)NC(c2ccccc2Br)C1C(=O)N(C)C
InChIInChI=1S/C21H24BrN5O2/c1-12-17(19(28)27(2)3)18(13-8-4-5-9-14(13)22)25-20(23-12)26-21-24-15-10-6-7-11-16(15)29-21/h4-12,17-18,20,23,25H,1-3H3,(H,24,26)
InChIKeyCWZMQWDEXMRLMV-UHFFFAOYSA-N
XLogP3.31
TPSA82.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-ylamino)-N,N-dimethylacetamide
CID 60707856
1-[(2S,4R)-4-(1,3-benzoxazol-2-ylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139907916
3-(1,3-benzoxazol-2-ylamino)-N,N-dimethylpropanamide
CID 47281823
[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone
CID 123387389
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide
CID 15998609
4-(1,3-benzoxazol-2-ylamino)cyclohexan-1-one
CID 138676621
N-(2-methyloxolan-3-yl)-1,3-benzoxazol-2-amine
CID 82728937
N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine
CID 171038353
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-bromobenzamide
CID 110711791
2-(1,3-benzoxazol-2-ylamino)-2-(4-fluorophenyl)acetamide
CID 133476335
N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 60980989
2-(1,3-benzoxazol-2-ylamino)-2-phenylacetic acid
CID 62111311

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide (CID 89473426) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide is CC1NC(Nc2nc3ccccc3o2)NC(c2ccccc2Br)C1C(=O)N(C)C.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide?
The InChIKey is CWZMQWDEXMRLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O2/c1-12-17(19(28)27(2)3)18(13-8-4-5-9-14(13)22)25-20(23-12)26-21-24-15-10-6-7-11-16(15)29-21/h4-12,17-18,20,23,25H,1-3H3,(H,24,26).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 89473426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).