2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C24H29ClN4O — CID 58603674

IUPAC2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(C)C
InChIInChI=1S/C24H29ClN4O/c1-4-29(17(2)3)16-19-6-5-7-20(14-19)22-11-13-27-24(28-22)26-12-10-18-8-9-23(30)21(25)15-18/h5-9,11,13-15,17,30H,4,10,12,16H2,1-3H3,(H,26,27,28)
InChIKeyFLCSKPMEKHRVLB-UHFFFAOYSA-N
MW424.98 g/mol
LogP5.39
Rot. Bonds9

About 2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 58603674) has the molecular formula C24H29ClN4O and a molecular weight of 424.98 g/mol. Its IUPAC name is 2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID58603674
Molecular FormulaC24H29ClN4O
Molecular Weight424.98 g/mol
Exact Mass424.20
IUPAC Name2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(C)C
InChIInChI=1S/C24H29ClN4O/c1-4-29(17(2)3)16-19-6-5-7-20(14-19)22-11-13-27-24(28-22)26-12-10-18-8-9-23(30)21(25)15-18/h5-9,11,13-15,17,30H,4,10,12,16H2,1-3H3,(H,26,27,28)
InChIKeyFLCSKPMEKHRVLB-UHFFFAOYSA-N
XLogP5.39
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.98
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603601
tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-propan-2-ylcarbamate;2-chloro-4-[[[4-[3-[(propan-2-ylamino)methyl]phenyl]pyrimidin-2-yl]amino]methyl]phenol
CID 87247299
2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603584
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide
CID 58199582
4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine
CID 89267376
5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide
CID 58199546
3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603371
4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603652
N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 143078380
4-[2-[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603578
2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199550
4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603654

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 58603674) is 2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is CCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(C)C.
What is the InChIKey of 2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is FLCSKPMEKHRVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O/c1-4-29(17(2)3)16-19-6-5-7-20(14-19)22-11-13-27-24(28-22)26-12-10-18-8-9-23(30)21(25)15-18/h5-9,11,13-15,17,30H,4,10,12,16H2,1-3H3,(H,26,27,28).
What are the key properties of 2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 424.98 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 58603674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).