2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile

C18H19ClN6O2 — CID 143539160

IUPAC2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile
SMILESC[C@@H](CO)Nc1nccc(C2=CN(CC#N)NC2c2cc(O)cc(Cl)c2)n1
InChIInChI=1S/C18H19ClN6O2/c1-11(10-26)22-18-21-4-2-16(23-18)15-9-25(5-3-20)24-17(15)12-6-13(19)8-14(27)7-12/h2,4,6-9,11,17,24,26-27H,5,10H2,1H3,(H,21,22,23)/t11-,17?/m0/s1
InChIKeyMTMKGKZXWXNONA-PIJUOJQZSA-N
MW386.84 g/mol
LogP2.05
Rot. Bonds6

About 2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile

2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile (PubChem CID 143539160) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile
PubChem CID143539160
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile
SMILESC[C@@H](CO)Nc1nccc(C2=CN(CC#N)NC2c2cc(O)cc(Cl)c2)n1
InChIInChI=1S/C18H19ClN6O2/c1-11(10-26)22-18-21-4-2-16(23-18)15-9-25(5-3-20)24-17(15)12-6-13(19)8-14(27)7-12/h2,4,6-9,11,17,24,26-27H,5,10H2,1H3,(H,21,22,23)/t11-,17?/m0/s1
InChIKeyMTMKGKZXWXNONA-PIJUOJQZSA-N
XLogP2.05
TPSA117.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile?
The IUPAC name of 2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile (CID 143539160) is 2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile is C[C@@H](CO)Nc1nccc(C2=CN(CC#N)NC2c2cc(O)cc(Cl)c2)n1.
What is the InChIKey of 2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile?
The InChIKey is MTMKGKZXWXNONA-PIJUOJQZSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c1-11(10-26)22-18-21-4-2-16(23-18)15-9-25(5-3-20)24-17(15)12-6-13(19)8-14(27)7-12/h2,4,6-9,11,17,24,26-27H,5,10H2,1H3,(H,21,22,23)/t11-,17?/m0/s1.
What are the key properties of 2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile?
2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile has a molecular weight of 386.84 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile is sourced from PubChem (CID 143539160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).