(2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid

C29H38N6O4 — CID 69063900

IUPAC(2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1cc(Nc2nccc(N(Cc3cc(C)ccc3C)C(=O)O)n2)ccc1OCCCN1CCN(C)CC1
InChIInChI=1S/C29H38N6O4/c1-21-6-7-22(2)23(18-21)20-35(29(36)37)27-10-11-30-28(32-27)31-24-8-9-25(26(19-24)38-4)39-17-5-12-34-15-13-33(3)14-16-34/h6-11,18-19H,5,12-17,20H2,1-4H3,(H,36,37)(H,30,31,32)
InChIKeySPYLZSLKMHAKKQ-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.55
Rot. Bonds11

About (2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid

(2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69063900) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
PubChem CID69063900
Molecular FormulaC29H38N6O4
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC Name(2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1cc(Nc2nccc(N(Cc3cc(C)ccc3C)C(=O)O)n2)ccc1OCCCN1CCN(C)CC1
InChIInChI=1S/C29H38N6O4/c1-21-6-7-22(2)23(18-21)20-35(29(36)37)27-10-11-30-28(32-27)31-24-8-9-25(26(19-24)38-4)39-17-5-12-34-15-13-33(3)14-16-34/h6-11,18-19H,5,12-17,20H2,1-4H3,(H,36,37)(H,30,31,32)
InChIKeySPYLZSLKMHAKKQ-UHFFFAOYSA-N
XLogP4.55
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of (2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid (CID 69063900) is (2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for (2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for (2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid is COc1cc(Nc2nccc(N(Cc3cc(C)ccc3C)C(=O)O)n2)ccc1OCCCN1CCN(C)CC1.
What is the InChIKey of (2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is SPYLZSLKMHAKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-21-6-7-22(2)23(18-21)20-35(29(36)37)27-10-11-30-28(32-27)31-24-8-9-25(26(19-24)38-4)39-17-5-12-34-15-13-33(3)14-16-34/h6-11,18-19H,5,12-17,20H2,1-4H3,(H,36,37)(H,30,31,32).
What are the key properties of (2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?
(2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 534.66 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69063900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).