(2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol

C19H27N5O — CID 95620513

IUPAC(2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(C[C@H](O)CN(C)c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C19H27N5O/c1-22-10-12-24(13-11-22)15-17(25)14-23(2)18-8-9-20-19(21-18)16-6-4-3-5-7-16/h3-9,17,25H,10-15H2,1-2H3/t17-/m1/s1
InChIKeyLLWJZHJUJLRTGZ-QGZVFWFLSA-N
MW341.46 g/mol
LogP1.19
Rot. Bonds6

About (2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol

(2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 95620513) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is (2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID95620513
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name(2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(C[C@H](O)CN(C)c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C19H27N5O/c1-22-10-12-24(13-11-22)15-17(25)14-23(2)18-8-9-20-19(21-18)16-6-4-3-5-7-16/h3-9,17,25H,10-15H2,1-2H3/t17-/m1/s1
InChIKeyLLWJZHJUJLRTGZ-QGZVFWFLSA-N
XLogP1.19
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpyridine-2-carboxamide
CID 111695265
1-(4-methylpiperazin-1-yl)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propan-2-ol
CID 133372632
5-[[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]pyridine-2-carbonitrile
CID 99857839
4-[ethyl(methyl)amino]-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylbenzamide
CID 111695269
1-(4-methylpiperazin-1-yl)-3-phenylpropan-2-ol
CID 59799485
2-(dibenzylamino)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide
CID 166191408
(2S)-1-[[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97065742
3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol
CID 72898717
1-[2-fluoro-6-[[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]phenyl]ethanone
CID 86818346
(2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 100658986
(2S)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 100658997
1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 111106058

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 95620513) is (2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol is CN1CCN(C[C@H](O)CN(C)c2ccnc(-c3ccccc3)n2)CC1.
What is the InChIKey of (2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is LLWJZHJUJLRTGZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27N5O/c1-22-10-12-24(13-11-22)15-17(25)14-23(2)18-8-9-20-19(21-18)16-6-4-3-5-7-16/h3-9,17,25H,10-15H2,1-2H3/t17-/m1/s1.
What are the key properties of (2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
(2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 341.46 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[methyl-(2-phenylpyrimidin-4-yl)amino]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 95620513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).