4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine

C22H27N5O2S — CID 143520817

IUPAC4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine
SMILESC=S(=O)(NCCOCCC)c1cccc(Nc2nccc(-c3ccc(N)cc3)n2)c1
InChIInChI=1S/C22H27N5O2S/c1-3-14-29-15-13-25-30(2,28)20-6-4-5-19(16-20)26-22-24-12-11-21(27-22)17-7-9-18(23)10-8-17/h4-12,16H,2-3,13-15,23H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyVZBZSHKUKANLIW-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.48
Rot. Bonds10

About 4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine

4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine (PubChem CID 143520817) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine
PubChem CID143520817
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine
SMILESC=S(=O)(NCCOCCC)c1cccc(Nc2nccc(-c3ccc(N)cc3)n2)c1
InChIInChI=1S/C22H27N5O2S/c1-3-14-29-15-13-25-30(2,28)20-6-4-5-19(16-20)26-22-24-12-11-21(27-22)17-7-9-18(23)10-8-17/h4-12,16H,2-3,13-15,23H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyVZBZSHKUKANLIW-UHFFFAOYSA-N
XLogP3.48
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine (CID 143520817) is 4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine is C=S(=O)(NCCOCCC)c1cccc(Nc2nccc(-c3ccc(N)cc3)n2)c1.
What is the InChIKey of 4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine?
The InChIKey is VZBZSHKUKANLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-3-14-29-15-13-25-30(2,28)20-6-4-5-19(16-20)26-22-24-12-11-21(27-22)17-7-9-18(23)10-8-17/h4-12,16H,2-3,13-15,23H2,1H3,(H,25,28)(H,24,26,27).
What are the key properties of 4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine?
4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine has a molecular weight of 425.56 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-N-[3-[methylidene-oxo-(2-propoxyethylamino)-λ6-sulfanyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 143520817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).