(2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid

C27H33N5O4 — CID 154456331

IUPAC(2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1cc(C)ccc1N(C(=O)O)c1ccnc(Nc2cccc(OCCCN3CCCCC3)c2)n1
InChIInChI=1S/C27H33N5O4/c1-20-10-11-23(24(18-20)35-2)32(27(33)34)25-12-13-28-26(30-25)29-21-8-6-9-22(19-21)36-17-7-16-31-14-4-3-5-15-31/h6,8-13,18-19H,3-5,7,14-17H2,1-2H3,(H,33,34)(H,28,29,30)
InChIKeyHRDAVYJDZPDFDW-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.61
Rot. Bonds10

About (2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid

(2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 154456331) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name(2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
PubChem CID154456331
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name(2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1cc(C)ccc1N(C(=O)O)c1ccnc(Nc2cccc(OCCCN3CCCCC3)c2)n1
InChIInChI=1S/C27H33N5O4/c1-20-10-11-23(24(18-20)35-2)32(27(33)34)25-12-13-28-26(30-25)29-21-8-6-9-22(19-21)36-17-7-16-31-14-4-3-5-15-31/h6,8-13,18-19H,3-5,7,14-17H2,1-2H3,(H,33,34)(H,28,29,30)
InChIKeyHRDAVYJDZPDFDW-UHFFFAOYSA-N
XLogP5.61
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 154456566
(2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69066797
[(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 69204397
(2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69060967
[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid
CID 154456156
(3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 154456286
[2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69066685
(2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 91080269
(2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 154456184
(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 11843159
(2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 90835577
(2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 90755360

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of (2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid (CID 154456331) is (2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for (2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for (2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid is COc1cc(C)ccc1N(C(=O)O)c1ccnc(Nc2cccc(OCCCN3CCCCC3)c2)n1.
What is the InChIKey of (2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is HRDAVYJDZPDFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-20-10-11-23(24(18-20)35-2)32(27(33)34)25-12-13-28-26(30-25)29-21-8-6-9-22(19-21)36-17-7-16-31-14-4-3-5-15-31/h6,8-13,18-19H,3-5,7,14-17H2,1-2H3,(H,33,34)(H,28,29,30).
What are the key properties of (2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
(2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 491.59 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 154456331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).