5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C24H30ClN5O3S — CID 122629219

IUPAC5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCNCCc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1
InChIInChI=1S/C24H30ClN5O3S/c1-5-26-13-12-17-10-11-21(33-4)20(14-17)29-24-27-15-18(25)23(30-24)28-19-8-6-7-9-22(19)34(31,32)16(2)3/h6-11,14-16,26H,5,12-13H2,1-4H3,(H2,27,28,29,30)
InChIKeyLTIMJKHVDDEVSP-UHFFFAOYSA-N
MW504.06 g/mol
LogP4.96
Rot. Bonds11

About 5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 122629219) has the molecular formula C24H30ClN5O3S and a molecular weight of 504.06 g/mol. Its IUPAC name is 5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID122629219
Molecular FormulaC24H30ClN5O3S
Molecular Weight504.06 g/mol
Exact Mass503.18
IUPAC Name5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCNCCc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1
InChIInChI=1S/C24H30ClN5O3S/c1-5-26-13-12-17-10-11-21(33-4)20(14-17)29-24-27-15-18(25)23(30-24)28-19-8-6-7-9-22(19)34(31,32)16(2)3/h6-11,14-16,26H,5,12-13H2,1-4H3,(H2,27,28,29,30)
InChIKeyLTIMJKHVDDEVSP-UHFFFAOYSA-N
XLogP4.96
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.06
LogP ≤ 54.96
H-Bond Donors ≤ 53
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 5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 122629219) is 5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CCNCCc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1.
What is the InChIKey of 5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is LTIMJKHVDDEVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3S/c1-5-26-13-12-17-10-11-21(33-4)20(14-17)29-24-27-15-18(25)23(30-24)28-19-8-6-7-9-22(19)34(31,32)16(2)3/h6-11,14-16,26H,5,12-13H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 504.06 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 122629219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).