5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine

C20H22FN5O3S — CID 155030945

IUPAC5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine
SMILESC=NNc1c(C2=CCS(=O)(=O)CC2)cn/c(=N\Cc2c(F)ccc3c2CCO3)n1C
InChIInChI=1S/C20H22FN5O3S/c1-22-25-19-15(13-6-9-30(27,28)10-7-13)11-23-20(26(19)2)24-12-16-14-5-8-29-18(14)4-3-17(16)21/h3-4,6,11,25H,1,5,7-10,12H2,2H3/b24-20+
InChIKeyPVNBTKZYFCWEJZ-HIXSDJFHSA-N
MW431.49 g/mol
LogP1.82
Rot. Bonds5

About 5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine

5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine (PubChem CID 155030945) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is 5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine
PubChem CID155030945
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine
SMILESC=NNc1c(C2=CCS(=O)(=O)CC2)cn/c(=N\Cc2c(F)ccc3c2CCO3)n1C
InChIInChI=1S/C20H22FN5O3S/c1-22-25-19-15(13-6-9-30(27,28)10-7-13)11-23-20(26(19)2)24-12-16-14-5-8-29-18(14)4-3-17(16)21/h3-4,6,11,25H,1,5,7-10,12H2,2H3/b24-20+
InChIKeyPVNBTKZYFCWEJZ-HIXSDJFHSA-N
XLogP1.82
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine with MolForge

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Related Compounds

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
CID 155030872
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methyl-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
CID 166785603
2-[[(1aR,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-6-yl]methylimino]-5-(2,2-dioxo-2-benzothiophen-5-yl)-3-methyl-N-(methylideneamino)pyrimidin-4-amine
CID 167294846
2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-5-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)-N-(methylideneamino)pyrimidin-4-amine
CID 167294916

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine?
The IUPAC name of 5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine (CID 155030945) is 5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine.
What is the SMILES notation for 5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine?
The canonical SMILES for 5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine is C=NNc1c(C2=CCS(=O)(=O)CC2)cn/c(=N\Cc2c(F)ccc3c2CCO3)n1C.
What is the InChIKey of 5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine?
The InChIKey is PVNBTKZYFCWEJZ-HIXSDJFHSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-22-25-19-15(13-6-9-30(27,28)10-7-13)11-23-20(26(19)2)24-12-16-14-5-8-29-18(14)4-3-17(16)21/h3-4,6,11,25H,1,5,7-10,12H2,2H3/b24-20+.
What are the key properties of 5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine?
5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine has a molecular weight of 431.49 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine is sourced from PubChem (CID 155030945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).