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'}

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Related Compounds

2-chloro-5-methanimidoyl-6-methyl-N-(oxan-2-yl)pyrimidin-4-amine
CID 143794618
4-[[2,4-dichloro-5-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenoxy]methyl]benzaldehyde;N-[[4-[[2,4-dichloro-5-(2-chloro-7H-purin-6-yl)phenoxy]methyl]phenyl]methyl]-N-ethylethanamine;4-[(2,4-dichloro-5-iodophenoxy)methyl]benzaldehyde
CID 159423609
2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574556
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136697
1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
CID 59343091
2-chloro-N-(2-ethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574952
2-[(2-chloro-6-iodo-3-pyridinyl)oxy]-N,N-diethylethanamine
CID 154734283
[2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium
CID 142537974
6-chloro-3-methanimidoyl-4-[(1-methylazetidin-3-yl)methoxy]-N-(oxan-2-yl)pyridin-2-amine
CID 142525089
[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate
CID 87466958
2-[2-chloro-5-[3-(2-methylphenyl)-2-pyridinyl]phenoxy]-N,N-diethylethanamine
CID 141199159
4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
CID 146574987

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).