1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea

C22H26N6O2 — CID 121075607

IUPAC1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C22H26N6O2/c1-15-5-4-6-18(13-15)27-22(29)24-12-11-23-21-25-16(2)14-20(28-21)26-17-7-9-19(30-3)10-8-17/h4-10,13-14H,11-12H2,1-3H3,(H2,24,27,29)(H2,23,25,26,28)
InChIKeySFBMNBYEWOVZQW-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.08
Rot. Bonds8

About 1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea

1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea (PubChem CID 121075607) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea
PubChem CID121075607
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C22H26N6O2/c1-15-5-4-6-18(13-15)27-22(29)24-12-11-23-21-25-16(2)14-20(28-21)26-17-7-9-19(30-3)10-8-17/h4-10,13-14H,11-12H2,1-3H3,(H2,24,27,29)(H2,23,25,26,28)
InChIKeySFBMNBYEWOVZQW-UHFFFAOYSA-N
XLogP4.08
TPSA100.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 122294586
1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
CID 122325232
1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 121075626
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623
3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075077
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-methylbutanamide
CID 121075055
1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
CID 122324911
methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate
CID 135312676
4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075067
4-acetyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122294748

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea (CID 121075607) is 1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea is COc1ccc(Nc2cc(C)nc(NCCNC(=O)Nc3cccc(C)c3)n2)cc1.
What is the InChIKey of 1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea?
The InChIKey is SFBMNBYEWOVZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-15-5-4-6-18(13-15)27-22(29)24-12-11-23-21-25-16(2)14-20(28-21)26-17-7-9-19(30-3)10-8-17/h4-10,13-14H,11-12H2,1-3H3,(H2,24,27,29)(H2,23,25,26,28).
What are the key properties of 1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea?
1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea has a molecular weight of 406.49 g/mol, XLogP of 4.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 121075607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).