2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine

C22H30Cl2IN5O2 — CID 89371573

IUPAC2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine
SMILESCCN(CC)CCOc1cc(-c2nc(Cl)nc(NC3CCCCO3)c2NI)c(Cl)cc1C
InChIInChI=1S/C22H30Cl2IN5O2/c1-4-30(5-2)9-11-31-17-13-15(16(23)12-14(17)3)19-20(29-25)21(28-22(24)27-19)26-18-8-6-7-10-32-18/h12-13,18,29H,4-11H2,1-3H3,(H,26,27,28)
InChIKeyXMDNQQGNUKYBCX-UHFFFAOYSA-N
MW594.33 g/mol
LogP6.18
Rot. Bonds10

About 2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine

2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine (PubChem CID 89371573) has the molecular formula C22H30Cl2IN5O2 and a molecular weight of 594.33 g/mol. Its IUPAC name is 2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine
PubChem CID89371573
Molecular FormulaC22H30Cl2IN5O2
Molecular Weight594.33 g/mol
Exact Mass593.08
IUPAC Name2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine
SMILESCCN(CC)CCOc1cc(-c2nc(Cl)nc(NC3CCCCO3)c2NI)c(Cl)cc1C
InChIInChI=1S/C22H30Cl2IN5O2/c1-4-30(5-2)9-11-31-17-13-15(16(23)12-14(17)3)19-20(29-25)21(28-22(24)27-19)26-18-8-6-7-10-32-18/h12-13,18,29H,4-11H2,1-3H3,(H,26,27,28)
InChIKeyXMDNQQGNUKYBCX-UHFFFAOYSA-N
XLogP6.18
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.33
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine (CID 89371573) is 2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine is CCN(CC)CCOc1cc(-c2nc(Cl)nc(NC3CCCCO3)c2NI)c(Cl)cc1C.
What is the InChIKey of 2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine?
The InChIKey is XMDNQQGNUKYBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2IN5O2/c1-4-30(5-2)9-11-31-17-13-15(16(23)12-14(17)3)19-20(29-25)21(28-22(24)27-19)26-18-8-6-7-10-32-18/h12-13,18,29H,4-11H2,1-3H3,(H,26,27,28).
What are the key properties of 2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine?
2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine has a molecular weight of 594.33 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-chloro-5-[2-(diethylamino)ethoxy]-4-methylphenyl]-5-N-iodo-4-N-(oxan-2-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 89371573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).