1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea

C16H20ClFN6O — CID 122325314

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea
SMILESCCNc1nc(C)cc(NCCNC(=O)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H20ClFN6O/c1-3-19-15-22-10(2)8-14(24-15)20-6-7-21-16(25)23-11-4-5-13(18)12(17)9-11/h4-5,8-9H,3,6-7H2,1-2H3,(H2,21,23,25)(H2,19,20,22,24)
InChIKeyKDDUMIMWRGBITC-UHFFFAOYSA-N
MW366.83 g/mol
LogP3.24
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea

1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea (PubChem CID 122325314) has the molecular formula C16H20ClFN6O and a molecular weight of 366.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea
PubChem CID122325314
Molecular FormulaC16H20ClFN6O
Molecular Weight366.83 g/mol
Exact Mass366.14
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea
SMILESCCNc1nc(C)cc(NCCNC(=O)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H20ClFN6O/c1-3-19-15-22-10(2)8-14(24-15)20-6-7-21-16(25)23-11-4-5-13(18)12(17)9-11/h4-5,8-9H,3,6-7H2,1-2H3,(H2,21,23,25)(H2,19,20,22,24)
InChIKeyKDDUMIMWRGBITC-UHFFFAOYSA-N
XLogP3.24
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 53.24
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-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea
CID 56923369
1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074936
1-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 56700174
1-(4-ethoxyphenyl)-3-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 122324509
(E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide
CID 122325502
2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109320536
2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide
CID 122325285
1-(3-chloro-4-fluorophenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea
CID 42111663
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)urea
CID 47238015
1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(4-methoxy-2-methylphenyl)urea
CID 122325306
1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074963
1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
CID 122324911

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea (CID 122325314) is 1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea is CCNc1nc(C)cc(NCCNC(=O)Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is KDDUMIMWRGBITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN6O/c1-3-19-15-22-10(2)8-14(24-15)20-6-7-21-16(25)23-11-4-5-13(18)12(17)9-11/h4-5,8-9H,3,6-7H2,1-2H3,(H2,21,23,25)(H2,19,20,22,24).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 366.83 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 122325314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).