4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol

C27H28N4O — CID 58199896

IUPAC4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccnc1)c1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C27H28N4O/c1-2-31(20-22-7-5-16-28-19-22)24-9-4-8-23(18-24)26-15-17-29-27(30-26)10-3-6-21-11-13-25(32)14-12-21/h4-5,7-9,11-19,32H,2-3,6,10,20H2,1H3
InChIKeyCDCSJFMQTLWKHA-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.45
Rot. Bonds9

About 4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol

4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199896) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199896
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccnc1)c1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C27H28N4O/c1-2-31(20-22-7-5-16-28-19-22)24-9-4-8-23(18-24)26-15-17-29-27(30-26)10-3-6-21-11-13-25(32)14-12-21/h4-5,7-9,11-19,32H,2-3,6,10,20H2,1H3
InChIKeyCDCSJFMQTLWKHA-UHFFFAOYSA-N
XLogP5.45
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199964
CID 58199588
CID 58199588
4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199743
N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199910
4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 160902421
4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol
CID 58199803
4-[3-[4-[3-(piperidin-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199828
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine
CID 58199804
4-[(N-ethyl-3-methylanilino)methyl]phenol
CID 82973646
2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199550
5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide
CID 58199546
2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine
CID 58199647

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199896) is 4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol is CCN(Cc1cccnc1)c1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of 4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is CDCSJFMQTLWKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-2-31(20-22-7-5-16-28-19-22)24-9-4-8-23(18-24)26-15-17-29-27(30-26)10-3-6-21-11-13-25(32)14-12-21/h4-5,7-9,11-19,32H,2-3,6,10,20H2,1H3.
What are the key properties of 4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol?
4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 424.55 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).