1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

C23H25Cl2N7O2 — CID 56594744

IUPAC1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
SMILESCOc1ccc(Cl)c(NC(=O)Nc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1Cl
InChIInChI=1S/C23H25Cl2N7O2/c1-31-9-11-32(12-10-31)16-5-3-15(4-6-16)28-19-13-20(27-14-26-19)29-23(33)30-22-17(24)7-8-18(34-2)21(22)25/h3-8,13-14H,9-12H2,1-2H3,(H3,26,27,28,29,30,33)
InChIKeyJEDUXCVVPNEFCQ-UHFFFAOYSA-N
MW502.41 g/mol
LogP4.93
Rot. Bonds6

About 1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (PubChem CID 56594744) has the molecular formula C23H25Cl2N7O2 and a molecular weight of 502.41 g/mol. Its IUPAC name is 1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
PubChem CID56594744
Molecular FormulaC23H25Cl2N7O2
Molecular Weight502.41 g/mol
Exact Mass501.14
IUPAC Name1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
SMILESCOc1ccc(Cl)c(NC(=O)Nc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1Cl
InChIInChI=1S/C23H25Cl2N7O2/c1-31-9-11-32(12-10-31)16-5-3-15(4-6-16)28-19-13-20(27-14-26-19)29-23(33)30-22-17(24)7-8-18(34-2)21(22)25/h3-8,13-14H,9-12H2,1-2H3,(H3,26,27,28,29,30,33)
InChIKeyJEDUXCVVPNEFCQ-UHFFFAOYSA-N
XLogP4.93
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The IUPAC name of 1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (CID 56594744) is 1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The canonical SMILES for 1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is COc1ccc(Cl)c(NC(=O)Nc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1Cl.
What is the InChIKey of 1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The InChIKey is JEDUXCVVPNEFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N7O2/c1-31-9-11-32(12-10-31)16-5-3-15(4-6-16)28-19-13-20(27-14-26-19)29-23(33)30-22-17(24)7-8-18(34-2)21(22)25/h3-8,13-14H,9-12H2,1-2H3,(H3,26,27,28,29,30,33).
What are the key properties of 1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea has a molecular weight of 502.41 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is sourced from PubChem (CID 56594744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).