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

C16H21FN6O — CID 47001063

IUPAC1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
SMILESCc1nc(NCCNC(=O)Nc2ccccc2F)cc(N(C)C)n1
InChIInChI=1S/C16H21FN6O/c1-11-20-14(10-15(21-11)23(2)3)18-8-9-19-16(24)22-13-7-5-4-6-12(13)17/h4-7,10H,8-9H2,1-3H3,(H,18,20,21)(H2,19,22,24)
InChIKeyONMPMGFTMLYWHC-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.22
Rot. Bonds6

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

1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea (PubChem CID 47001063) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
PubChem CID47001063
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
SMILESCc1nc(NCCNC(=O)Nc2ccccc2F)cc(N(C)C)n1
InChIInChI=1S/C16H21FN6O/c1-11-20-14(10-15(21-11)23(2)3)18-8-9-19-16(24)22-13-7-5-4-6-12(13)17/h4-7,10H,8-9H2,1-3H3,(H,18,20,21)(H2,19,22,24)
InChIKeyONMPMGFTMLYWHC-UHFFFAOYSA-N
XLogP2.22
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.22
H-Bond Donors ≤ 53
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-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122293803
1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122293561
1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074963
1-(2-chloro-4-methylphenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074982
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 121072684
1-(2-fluorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50945805
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 56699285
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide
CID 50947862
1-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 56700174
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-ethylbutanamide
CID 121074604
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]quinoline-2-carboxamide
CID 122293584
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,4-dimethylbenzamide
CID 50947118

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea (CID 47001063) is 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea is Cc1nc(NCCNC(=O)Nc2ccccc2F)cc(N(C)C)n1.
What is the InChIKey of 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea?
The InChIKey is ONMPMGFTMLYWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-11-20-14(10-15(21-11)23(2)3)18-8-9-19-16(24)22-13-7-5-4-6-12(13)17/h4-7,10H,8-9H2,1-3H3,(H,18,20,21)(H2,19,22,24).
What are the key properties of 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea?
1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea has a molecular weight of 332.38 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 47001063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).