4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine

C20H20ClN5O3S — CID 59362995

IUPAC4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine
SMILESNc1ccccc1Oc1nc(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)ncc1Cl
InChIInChI=1S/C20H20ClN5O3S/c21-16-13-23-20(25-19(16)29-18-4-2-1-3-17(18)22)24-14-5-7-15(8-6-14)26-9-11-30(27,28)12-10-26/h1-8,13H,9-12,22H2,(H,23,24,25)
InChIKeyIFRJROLSUUMLND-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.48
Rot. Bonds5

About 4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine

4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine (PubChem CID 59362995) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is 4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine
PubChem CID59362995
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Name4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine
SMILESNc1ccccc1Oc1nc(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)ncc1Cl
InChIInChI=1S/C20H20ClN5O3S/c21-16-13-23-20(25-19(16)29-18-4-2-1-3-17(18)22)24-14-5-7-15(8-6-14)26-9-11-30(27,28)12-10-26/h1-8,13H,9-12,22H2,(H,23,24,25)
InChIKeyIFRJROLSUUMLND-UHFFFAOYSA-N
XLogP3.48
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 141326176
N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
CID 23646644
1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one
CID 72703144
5-chloro-4-N-[2-(2-methoxyphenyl)ethyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 126565878
1-[3-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 72703146
6-(2-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 137437129
N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
CID 164615213
1-[4-[4-[[5-chloro-4-(2-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 86729634
3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide
CID 44526828
N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide
CID 164617443
7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one
CID 169085677
ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
CID 89060359

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine (CID 59362995) is 4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine is Nc1ccccc1Oc1nc(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)ncc1Cl.
What is the InChIKey of 4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine?
The InChIKey is IFRJROLSUUMLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c21-16-13-23-20(25-19(16)29-18-4-2-1-3-17(18)22)24-14-5-7-15(8-6-14)26-9-11-30(27,28)12-10-26/h1-8,13H,9-12,22H2,(H,23,24,25).
What are the key properties of 4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine?
4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine has a molecular weight of 445.93 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 59362995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).