2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol

C20H27ClN4O — CID 57336186

IUPAC2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol
SMILESC[C@H](Nc1cc(N2CCCC(C(C)(C)O)C2)ncn1)c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN4O/c1-14(15-6-8-17(21)9-7-15)24-18-11-19(23-13-22-18)25-10-4-5-16(12-25)20(2,3)26/h6-9,11,13-14,16,26H,4-5,10,12H2,1-3H3,(H,22,23,24)/t14-,16?/m0/s1
InChIKeyMHZCCOSHJBQIHU-LBAUFKAWSA-N
MW374.92 g/mol
LogP4.29
Rot. Bonds5

About 2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol

2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol (PubChem CID 57336186) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is 2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol
PubChem CID57336186
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC Name2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol
SMILESC[C@H](Nc1cc(N2CCCC(C(C)(C)O)C2)ncn1)c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN4O/c1-14(15-6-8-17(21)9-7-15)24-18-11-19(23-13-22-18)25-10-4-5-16(12-25)20(2,3)26/h6-9,11,13-14,16,26H,4-5,10,12H2,1-3H3,(H,22,23,24)/t14-,16?/m0/s1
InChIKeyMHZCCOSHJBQIHU-LBAUFKAWSA-N
XLogP4.29
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol?
The IUPAC name of 2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol (CID 57336186) is 2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol is C[C@H](Nc1cc(N2CCCC(C(C)(C)O)C2)ncn1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol?
The InChIKey is MHZCCOSHJBQIHU-LBAUFKAWSA-N. The full InChI is InChI=1S/C20H27ClN4O/c1-14(15-6-8-17(21)9-7-15)24-18-11-19(23-13-22-18)25-10-4-5-16(12-25)20(2,3)26/h6-9,11,13-14,16,26H,4-5,10,12H2,1-3H3,(H,22,23,24)/t14-,16?/m0/s1.
What are the key properties of 2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol?
2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol has a molecular weight of 374.92 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol is sourced from PubChem (CID 57336186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).