1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea

C23H21Cl2N7O3S — CID 59509183

IUPAC1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1cc(OC)cc(OC)c1-c1nc2ncccn2c1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2N7O3S/c1-26-23(36)31-30-21(33)13-10-12(34-2)11-16(35-3)17(13)19-20(32-9-5-8-27-22(32)29-19)28-18-14(24)6-4-7-15(18)25/h4-11,28H,1-3H3,(H,30,33)(H2,26,31,36)
InChIKeyPHOMGPJPLSYDKQ-UHFFFAOYSA-N
MW546.44 g/mol
LogP4.20
Rot. Bonds6

About 1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea

1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea (PubChem CID 59509183) has the molecular formula C23H21Cl2N7O3S and a molecular weight of 546.44 g/mol. Its IUPAC name is 1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea
PubChem CID59509183
Molecular FormulaC23H21Cl2N7O3S
Molecular Weight546.44 g/mol
Exact Mass545.08
IUPAC Name1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1cc(OC)cc(OC)c1-c1nc2ncccn2c1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2N7O3S/c1-26-23(36)31-30-21(33)13-10-12(34-2)11-16(35-3)17(13)19-20(32-9-5-8-27-22(32)29-19)28-18-14(24)6-4-7-15(18)25/h4-11,28H,1-3H3,(H,30,33)(H2,26,31,36)
InChIKeyPHOMGPJPLSYDKQ-UHFFFAOYSA-N
XLogP4.20
TPSA113.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.44
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea (CID 59509183) is 1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)c1cc(OC)cc(OC)c1-c1nc2ncccn2c1Nc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea?
The InChIKey is PHOMGPJPLSYDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N7O3S/c1-26-23(36)31-30-21(33)13-10-12(34-2)11-16(35-3)17(13)19-20(32-9-5-8-27-22(32)29-19)28-18-14(24)6-4-7-15(18)25/h4-11,28H,1-3H3,(H,30,33)(H2,26,31,36).
What are the key properties of 1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea?
1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea has a molecular weight of 546.44 g/mol, XLogP of 4.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(2,6-dichloroanilino)imidazo[1,2-a]pyrimidin-2-yl]-3,5-dimethoxybenzoyl]amino]-3-methylthiourea is sourced from PubChem (CID 59509183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).