4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol

C19H25ClN4O — CID 70779708

IUPAC4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol
SMILESOCCCCNc1nccc(C2(c3ccccc3Cl)CCNCC2)n1
InChIInChI=1S/C19H25ClN4O/c20-16-6-2-1-5-15(16)19(8-12-21-13-9-19)17-7-11-23-18(24-17)22-10-3-4-14-25/h1-2,5-7,11,21,25H,3-4,8-10,12-14H2,(H,22,23,24)
InChIKeyMHKQEZXWEBKLQE-UHFFFAOYSA-N
MW360.89 g/mol
LogP2.98
Rot. Bonds7

About 4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol

4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol (PubChem CID 70779708) has the molecular formula C19H25ClN4O and a molecular weight of 360.89 g/mol. Its IUPAC name is 4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol
PubChem CID70779708
Molecular FormulaC19H25ClN4O
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC Name4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol
SMILESOCCCCNc1nccc(C2(c3ccccc3Cl)CCNCC2)n1
InChIInChI=1S/C19H25ClN4O/c20-16-6-2-1-5-15(16)19(8-12-21-13-9-19)17-7-11-23-18(24-17)22-10-3-4-14-25/h1-2,5-7,11,21,25H,3-4,8-10,12-14H2,(H,22,23,24)
InChIKeyMHKQEZXWEBKLQE-UHFFFAOYSA-N
XLogP2.98
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol?
The IUPAC name of 4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol (CID 70779708) is 4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol is OCCCCNc1nccc(C2(c3ccccc3Cl)CCNCC2)n1.
What is the InChIKey of 4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol?
The InChIKey is MHKQEZXWEBKLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O/c20-16-6-2-1-5-15(16)19(8-12-21-13-9-19)17-7-11-23-18(24-17)22-10-3-4-14-25/h1-2,5-7,11,21,25H,3-4,8-10,12-14H2,(H,22,23,24).
What are the key properties of 4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol?
4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol has a molecular weight of 360.89 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 70779708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).