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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Related Compounds

6-[(3-chlorophenyl)methyl]-N-(2,4-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960392
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine
CID 175538232
[2-(2,4-dimethoxyanilino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109254104
1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine
CID 126495619
N-(5-chloropyrimidin-2-yl)-7-methoxy-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 175766389
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
5-chloro-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine
CID 172810197
1-[3-(2,6-dimethoxyphenoxy)propyl]-4-methylpiperazine
CID 91276351
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253752
1-[3-(3-cyclohexyl-4,5-dimethoxyphenoxy)propyl]-4-methylpiperazine
CID 91333279
N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 141418191

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).