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

C16H21FN6O — CID 56923369

IUPAC1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea
SMILESCCNc1nc(C)cc(NCCNC(=O)Nc2cccc(F)c2)n1
InChIInChI=1S/C16H21FN6O/c1-3-18-15-21-11(2)9-14(23-15)19-7-8-20-16(24)22-13-6-4-5-12(17)10-13/h4-6,9-10H,3,7-8H2,1-2H3,(H2,20,22,24)(H2,18,19,21,23)
InChIKeyOVJPTNCWDQJPDU-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.59
Rot. Bonds7

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

1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea (PubChem CID 56923369) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea
PubChem CID56923369
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea
SMILESCCNc1nc(C)cc(NCCNC(=O)Nc2cccc(F)c2)n1
InChIInChI=1S/C16H21FN6O/c1-3-18-15-21-11(2)9-14(23-15)19-7-8-20-16(24)22-13-6-4-5-12(17)10-13/h4-6,9-10H,3,7-8H2,1-2H3,(H2,20,22,24)(H2,18,19,21,23)
InChIKeyOVJPTNCWDQJPDU-UHFFFAOYSA-N
XLogP2.59
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.59
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-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea
CID 122325314
1-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 56700174
2-N-ethyl-4-N-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 80788066
1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
CID 122324911
1-(4-ethoxyphenyl)-3-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 122324509
1-[2-[(3,5-dimethyl-4-pyridinyl)amino]ethyl]-3-(3-fluorophenyl)urea
CID 134359780
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzamide
CID 53047801
1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122325657
1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea
CID 56921997
1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(4-methoxy-2-methylphenyl)urea
CID 122325306
methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate
CID 135312676
1-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122324795

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea (CID 56923369) is 1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea is CCNc1nc(C)cc(NCCNC(=O)Nc2cccc(F)c2)n1.
What is the InChIKey of 1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea?
The InChIKey is OVJPTNCWDQJPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-3-18-15-21-11(2)9-14(23-15)19-7-8-20-16(24)22-13-6-4-5-12(17)10-13/h4-6,9-10H,3,7-8H2,1-2H3,(H2,20,22,24)(H2,18,19,21,23).
What are the key properties of 1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea?
1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea has a molecular weight of 332.38 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 56923369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).