5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine

C19H26ClN5O2 — CID 141139746

IUPAC5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine
SMILESCOc1cc(OCCCN2CCN(C)CC2)ccc1Nc1ncc(Cl)cn1
InChIInChI=1S/C19H26ClN5O2/c1-24-7-9-25(10-8-24)6-3-11-27-16-4-5-17(18(12-16)26-2)23-19-21-13-15(20)14-22-19/h4-5,12-14H,3,6-11H2,1-2H3,(H,21,22,23)
InChIKeyOQZPTVMLJVWFEH-UHFFFAOYSA-N
MW391.90 g/mol
LogP2.90
Rot. Bonds8

About 5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine

5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine (PubChem CID 141139746) has the molecular formula C19H26ClN5O2 and a molecular weight of 391.90 g/mol. Its IUPAC name is 5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine
PubChem CID141139746
Molecular FormulaC19H26ClN5O2
Molecular Weight391.90 g/mol
Exact Mass391.18
IUPAC Name5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine
SMILESCOc1cc(OCCCN2CCN(C)CC2)ccc1Nc1ncc(Cl)cn1
InChIInChI=1S/C19H26ClN5O2/c1-24-7-9-25(10-8-24)6-3-11-27-16-4-5-17(18(12-16)26-2)23-19-21-13-15(20)14-22-19/h4-5,12-14H,3,6-11H2,1-2H3,(H,21,22,23)
InChIKeyOQZPTVMLJVWFEH-UHFFFAOYSA-N
XLogP2.90
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine (CID 141139746) is 5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine is COc1cc(OCCCN2CCN(C)CC2)ccc1Nc1ncc(Cl)cn1.
What is the InChIKey of 5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine?
The InChIKey is OQZPTVMLJVWFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O2/c1-24-7-9-25(10-8-24)6-3-11-27-16-4-5-17(18(12-16)26-2)23-19-21-13-15(20)14-22-19/h4-5,12-14H,3,6-11H2,1-2H3,(H,21,22,23).
What are the key properties of 5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine?
5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine has a molecular weight of 391.90 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 141139746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).