2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

C24H29N5O3S — CID 90684621

IUPAC2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESC=S(N)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCC3CCCO3)n2)c1
InChIInChI=1S/C24H29N5O3S/c1-3-31-19-11-9-17(10-12-19)22-16-27-24(29-23(22)26-15-20-7-5-13-32-20)28-18-6-4-8-21(14-18)33(2,25)30/h4,6,8-12,14,16,20H,2-3,5,7,13,15H2,1H3,(H2,25,30)(H2,26,27,28,29)
InChIKeyXBTJUEYSRVXZCQ-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.83
Rot. Bonds9

About 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 90684621) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID90684621
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESC=S(N)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCC3CCCO3)n2)c1
InChIInChI=1S/C24H29N5O3S/c1-3-31-19-11-9-17(10-12-19)22-16-27-24(29-23(22)26-15-20-7-5-13-32-20)28-18-6-4-8-21(14-18)33(2,25)30/h4,6,8-12,14,16,20H,2-3,5,7,13,15H2,1H3,(H2,25,30)(H2,26,27,28,29)
InChIKeyXBTJUEYSRVXZCQ-UHFFFAOYSA-N
XLogP3.83
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-ethoxyphenyl)-4-N-[(5-methylfuran-2-yl)methyl]-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
CID 58985763
2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-N-benzyl-5-(4-ethoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 91224353
[4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol
CID 58985658
5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 58985540
2-N-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886777
4-N-(4-ethoxyphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886926
2-N-(3-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine;hydrochloride
CID 2951909
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-1,3-oxazol-5-amine
CID 16649902
4-(4-ethoxyanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 109206845
2-N-(3-methylphenyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3820235
2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7463061
5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 162732560

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (CID 90684621) is 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is C=S(N)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCC3CCCO3)n2)c1.
What is the InChIKey of 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is XBTJUEYSRVXZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-3-31-19-11-9-17(10-12-19)22-16-27-24(29-23(22)26-15-20-7-5-13-32-20)28-18-6-4-8-21(14-18)33(2,25)30/h4,6,8-12,14,16,20H,2-3,5,7,13,15H2,1H3,(H2,25,30)(H2,26,27,28,29).
What are the key properties of 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 467.60 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90684621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).