1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea

C16H21N5O — CID 72845678

IUPAC1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea
SMILESCc1cc(C)nc(CCNC(=O)Nc2ccc(CN)cc2)n1
InChIInChI=1S/C16H21N5O/c1-11-9-12(2)20-15(19-11)7-8-18-16(22)21-14-5-3-13(10-17)4-6-14/h3-6,9H,7-8,10,17H2,1-2H3,(H2,18,21,22)
InChIKeyLFDLLGBWOYJFOE-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.92
Rot. Bonds5

About 1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea

1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea (PubChem CID 72845678) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea
PubChem CID72845678
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea
SMILESCc1cc(C)nc(CCNC(=O)Nc2ccc(CN)cc2)n1
InChIInChI=1S/C16H21N5O/c1-11-9-12(2)20-15(19-11)7-8-18-16(22)21-14-5-3-13(10-17)4-6-14/h3-6,9H,7-8,10,17H2,1-2H3,(H2,18,21,22)
InChIKeyLFDLLGBWOYJFOE-UHFFFAOYSA-N
XLogP1.92
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(4,6-dimethylpyrimidin-2-yl)ethylcarbamoylamino]-2-methoxy-N,N-dimethylbenzamide
CID 72871754
1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea
CID 43132978
1-[4-(aminomethyl)phenyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
CID 62848325
5-[[4-(aminomethyl)phenyl]carbamoylamino]pentanamide
CID 106238546
1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)urea
CID 727799
1-[4-(aminomethyl)phenyl]-3-(5-fluoro-2-methylphenyl)urea
CID 43133007
1-[4-(aminomethyl)phenyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 43133017
1-(3-aminophenyl)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 106419435
1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea
CID 114388344
2-[2-[[4-(aminomethyl)phenyl]carbamoylamino]ethoxy]acetamide
CID 106238550
1-[4-(1-aminoethyl)phenyl]-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 106422674
2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid
CID 108900747

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea (CID 72845678) is 1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea is Cc1cc(C)nc(CCNC(=O)Nc2ccc(CN)cc2)n1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea?
The InChIKey is LFDLLGBWOYJFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-11-9-12(2)20-15(19-11)7-8-18-16(22)21-14-5-3-13(10-17)4-6-14/h3-6,9H,7-8,10,17H2,1-2H3,(H2,18,21,22).
What are the key properties of 1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea?
1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea has a molecular weight of 299.38 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea is sourced from PubChem (CID 72845678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).