3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea

C18H25N5O — CID 122572098

IUPAC3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea
SMILESCC(c1ccncn1)N(C)C(=O)NCc1cccc(CN(C)C)c1
InChIInChI=1S/C18H25N5O/c1-14(17-8-9-19-13-21-17)23(4)18(24)20-11-15-6-5-7-16(10-15)12-22(2)3/h5-10,13-14H,11-12H2,1-4H3,(H,20,24)
InChIKeyGXFTZQHHKWGKHE-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.44
Rot. Bonds6

About 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea

3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea (PubChem CID 122572098) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea.

Molecular Properties

Compound Name3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea
PubChem CID122572098
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea
SMILESCC(c1ccncn1)N(C)C(=O)NCc1cccc(CN(C)C)c1
InChIInChI=1S/C18H25N5O/c1-14(17-8-9-19-13-21-17)23(4)18(24)20-11-15-6-5-7-16(10-15)12-22(2)3/h5-10,13-14H,11-12H2,1-4H3,(H,20,24)
InChIKeyGXFTZQHHKWGKHE-UHFFFAOYSA-N
XLogP2.44
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]-1-(1-pyridin-2-ylethyl)urea
CID 86861386
1-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]-1-(1-pyridin-2-ylethyl)urea
CID 86861427
3-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea
CID 86861279
(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride
CID 119842529
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111504775
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 94030945
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111464717
1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1-pyridin-2-ylethyl)urea
CID 86861444
5-acetamido-2-chloro-N-methyl-N-(1-pyrimidin-4-ylethyl)benzamide
CID 50981802
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120995
1-[1-(4-fluorophenyl)ethyl]-1-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 55931117
1-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119842475

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea?
The IUPAC name of 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea (CID 122572098) is 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea.
What is the SMILES notation for 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea?
The canonical SMILES for 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea is CC(c1ccncn1)N(C)C(=O)NCc1cccc(CN(C)C)c1.
What is the InChIKey of 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea?
The InChIKey is GXFTZQHHKWGKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-14(17-8-9-19-13-21-17)23(4)18(24)20-11-15-6-5-7-16(10-15)12-22(2)3/h5-10,13-14H,11-12H2,1-4H3,(H,20,24).
What are the key properties of 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea?
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea has a molecular weight of 327.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-methyl-1-(1-pyrimidin-4-ylethyl)urea is sourced from PubChem (CID 122572098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).