1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea

C21H22F2N6O — CID 122324911

IUPAC1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
SMILESCc1ccc(Nc2cc(C)nc(NCCNC(=O)Nc3cc(F)cc(F)c3)n2)cc1
InChIInChI=1S/C21H22F2N6O/c1-13-3-5-17(6-4-13)27-19-9-14(2)26-20(29-19)24-7-8-25-21(30)28-18-11-15(22)10-16(23)12-18/h3-6,9-12H,7-8H2,1-2H3,(H2,25,28,30)(H2,24,26,27,29)
InChIKeyNQZXIQXXRXVESC-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.35
Rot. Bonds7

About 1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea

1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea (PubChem CID 122324911) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
PubChem CID122324911
Molecular FormulaC21H22F2N6O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
SMILESCc1ccc(Nc2cc(C)nc(NCCNC(=O)Nc3cc(F)cc(F)c3)n2)cc1
InChIInChI=1S/C21H22F2N6O/c1-13-3-5-17(6-4-13)27-19-9-14(2)26-20(29-19)24-7-8-25-21(30)28-18-11-15(22)10-16(23)12-18/h3-6,9-12H,7-8H2,1-2H3,(H2,25,28,30)(H2,24,26,27,29)
InChIKeyNQZXIQXXRXVESC-UHFFFAOYSA-N
XLogP4.35
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
CID 122325232
1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea
CID 121075607
2-methoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide
CID 121075015
2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride
CID 24766735
6-methyl-4-N-(4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80762323
1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea
CID 56923369
1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 121075626
1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 122294586
2,4-dimethyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 122324881
N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]naphthalene-1-carboxamide
CID 122325017
2-(2-chloro-6-fluorophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide
CID 122325152
2-methoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide
CID 122324837

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea (CID 122324911) is 1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea is Cc1ccc(Nc2cc(C)nc(NCCNC(=O)Nc3cc(F)cc(F)c3)n2)cc1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea?
The InChIKey is NQZXIQXXRXVESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O/c1-13-3-5-17(6-4-13)27-19-9-14(2)26-20(29-19)24-7-8-25-21(30)28-18-11-15(22)10-16(23)12-18/h3-6,9-12H,7-8H2,1-2H3,(H2,25,28,30)(H2,24,26,27,29).
What are the key properties of 1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea?
1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea has a molecular weight of 412.44 g/mol, XLogP of 4.35, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea is sourced from PubChem (CID 122324911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).