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

C21H29ClN4O — CID 57403009

IUPAC2-[1-[6-[2-(4-chlorophenyl)propan-2-ylamino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol
SMILESCC(C)(Nc1cc(N2CCCC(C(C)(C)O)C2)ncn1)c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN4O/c1-20(2,15-7-9-17(22)10-8-15)25-18-12-19(24-14-23-18)26-11-5-6-16(13-26)21(3,4)27/h7-10,12,14,16,27H,5-6,11,13H2,1-4H3,(H,23,24,25)
InChIKeySXMWPVLVJRMRDN-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.46
Rot. Bonds5

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

2-[1-[6-[2-(4-chlorophenyl)propan-2-ylamino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol (PubChem CID 57403009) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is 2-[1-[6-[2-(4-chlorophenyl)propan-2-ylamino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[6-[2-(4-chlorophenyl)propan-2-ylamino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol
PubChem CID57403009
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name2-[1-[6-[2-(4-chlorophenyl)propan-2-ylamino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol
SMILESCC(C)(Nc1cc(N2CCCC(C(C)(C)O)C2)ncn1)c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN4O/c1-20(2,15-7-9-17(22)10-8-15)25-18-12-19(24-14-23-18)26-11-5-6-16(13-26)21(3,4)27/h7-10,12,14,16,27H,5-6,11,13H2,1-4H3,(H,23,24,25)
InChIKeySXMWPVLVJRMRDN-UHFFFAOYSA-N
XLogP4.46
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[2-(4-chlorophenyl)propan-2-ylamino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol?
The IUPAC name of 2-[1-[6-[2-(4-chlorophenyl)propan-2-ylamino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol (CID 57403009) is 2-[1-[6-[2-(4-chlorophenyl)propan-2-ylamino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[6-[2-(4-chlorophenyl)propan-2-ylamino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-[6-[2-(4-chlorophenyl)propan-2-ylamino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol is CC(C)(Nc1cc(N2CCCC(C(C)(C)O)C2)ncn1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[6-[2-(4-chlorophenyl)propan-2-ylamino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol?
The InChIKey is SXMWPVLVJRMRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O/c1-20(2,15-7-9-17(22)10-8-15)25-18-12-19(24-14-23-18)26-11-5-6-16(13-26)21(3,4)27/h7-10,12,14,16,27H,5-6,11,13H2,1-4H3,(H,23,24,25).
What are the key properties of 2-[1-[6-[2-(4-chlorophenyl)propan-2-ylamino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol?
2-[1-[6-[2-(4-chlorophenyl)propan-2-ylamino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol has a molecular weight of 388.94 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[2-(4-chlorophenyl)propan-2-ylamino]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol is sourced from PubChem (CID 57403009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).