[4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate

C20H21N5O2 — CID 177284291

IUPAC[4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate
SMILES[H]/N=C(/OCc1nccc(Nc2ccc(Oc3ccccc3)cc2)n1)N(C)C
InChIInChI=1S/C20H21N5O2/c1-25(2)20(21)26-14-19-22-13-12-18(24-19)23-15-8-10-17(11-9-15)27-16-6-4-3-5-7-16/h3-13,21H,14H2,1-2H3,(H,22,23,24)/b21-20+
InChIKeyQIKOTPVSNZMQKA-QZQOTICOSA-N
MW363.42 g/mol
LogP4.03
Rot. Bonds6

About [4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate

[4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate (PubChem CID 177284291) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is [4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate.

Molecular Properties

Compound Name[4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate
PubChem CID177284291
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name[4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate
SMILES[H]/N=C(/OCc1nccc(Nc2ccc(Oc3ccccc3)cc2)n1)N(C)C
InChIInChI=1S/C20H21N5O2/c1-25(2)20(21)26-14-19-22-13-12-18(24-19)23-15-8-10-17(11-9-15)27-16-6-4-3-5-7-16/h3-13,21H,14H2,1-2H3,(H,22,23,24)/b21-20+
InChIKeyQIKOTPVSNZMQKA-QZQOTICOSA-N
XLogP4.03
TPSA83.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-(4-phenoxyanilino)pyrimidin-2-yl]methanol
CID 175988564
[4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate
CID 177284344
2-(2-methylprop-2-enyl)-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 170619915
[5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate
CID 177284567
2-N-methyl-4-N-(4-phenoxyphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 112902142
[1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate
CID 177284465
2-N,2-N-diethyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112899230
[4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate
CID 177284860
2-N-[2-(dimethylamino)ethyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112887236
1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905673
2-N-(4-fluorophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112903553
2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883119

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate?
The IUPAC name of [4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate (CID 177284291) is [4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate.
What is the SMILES notation for [4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate?
The canonical SMILES for [4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate is [H]/N=C(/OCc1nccc(Nc2ccc(Oc3ccccc3)cc2)n1)N(C)C.
What is the InChIKey of [4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate?
The InChIKey is QIKOTPVSNZMQKA-QZQOTICOSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-25(2)20(21)26-14-19-22-13-12-18(24-19)23-15-8-10-17(11-9-15)27-16-6-4-3-5-7-16/h3-13,21H,14H2,1-2H3,(H,22,23,24)/b21-20+.
What are the key properties of [4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate?
[4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate has a molecular weight of 363.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate is sourced from PubChem (CID 177284291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).