1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea

C21H26N6O3 — CID 7446709

IUPAC1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@@H]2[C@@H](NC(=O)Nc3ccc(C)cc3)N(C)C(=O)N2C)cc1
InChIInChI=1S/C21H26N6O3/c1-13-5-9-15(10-6-13)22-19(28)24-17-18(27(4)21(30)26(17)3)25-20(29)23-16-11-7-14(2)8-12-16/h5-12,17-18H,1-4H3,(H2,22,24,28)(H2,23,25,29)/t17-,18-/m0/s1
InChIKeyINZMCHDDKRYNMZ-ROUUACIJSA-N
MW410.48 g/mol
LogP2.90
Rot. Bonds4

About 1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea

1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea (PubChem CID 7446709) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea
PubChem CID7446709
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@@H]2[C@@H](NC(=O)Nc3ccc(C)cc3)N(C)C(=O)N2C)cc1
InChIInChI=1S/C21H26N6O3/c1-13-5-9-15(10-6-13)22-19(28)24-17-18(27(4)21(30)26(17)3)25-20(29)23-16-11-7-14(2)8-12-16/h5-12,17-18H,1-4H3,(H2,22,24,28)(H2,23,25,29)/t17-,18-/m0/s1
InChIKeyINZMCHDDKRYNMZ-ROUUACIJSA-N
XLogP2.90
TPSA105.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminocyclobutyl)-3-(4-methylphenyl)urea
CID 43596708
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
1-(1-methyl-2-oxo-3H-indol-3-yl)-3-(4-methylphenyl)urea
CID 140967408
trimethyl-[(4-methylphenyl)carbamoylamino]azanium
CID 134109961
1-(4-hydroxycyclohexyl)-3-(4-methylphenyl)urea
CID 17412691
1-(4-methylphenyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 43969282
1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea
CID 40596493
1-(1-cyclopropylpiperidin-4-yl)-3-(4-methylphenyl)urea
CID 17457458
1-(4-methylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 4885076
1-[(1S,2S)-2-hydroxycyclopentyl]-3-(4-methylphenyl)urea
CID 40653337
1-methyl-3-(4-methylphenyl)urea;molecular hydrogen
CID 142308386
N-(4-methylphenyl)acetamide
CID 7684

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea (CID 7446709) is 1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N[C@@H]2[C@@H](NC(=O)Nc3ccc(C)cc3)N(C)C(=O)N2C)cc1.
What is the InChIKey of 1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea?
The InChIKey is INZMCHDDKRYNMZ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-13-5-9-15(10-6-13)22-19(28)24-17-18(27(4)21(30)26(17)3)25-20(29)23-16-11-7-14(2)8-12-16/h5-12,17-18H,1-4H3,(H2,22,24,28)(H2,23,25,29)/t17-,18-/m0/s1.
What are the key properties of 1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea?
1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea has a molecular weight of 410.48 g/mol, XLogP of 2.90, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 7446709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).