[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C16H20FN5OS — CID 138382606

IUPAC[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCCc1ncnc(N2CCCN(C(=O)c3csc(C)n3)CC2)c1F
InChIInChI=1S/C16H20FN5OS/c1-3-12-14(17)15(19-10-18-12)21-5-4-6-22(8-7-21)16(23)13-9-24-11(2)20-13/h9-10H,3-8H2,1-2H3
InChIKeyPZZPTVQDZITETE-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.30
Rot. Bonds3

About [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 138382606) has the molecular formula C16H20FN5OS and a molecular weight of 349.44 g/mol. Its IUPAC name is [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID138382606
Molecular FormulaC16H20FN5OS
Molecular Weight349.44 g/mol
Exact Mass349.14
IUPAC Name[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCCc1ncnc(N2CCCN(C(=O)c3csc(C)n3)CC2)c1F
InChIInChI=1S/C16H20FN5OS/c1-3-12-14(17)15(19-10-18-12)21-5-4-6-22(8-7-21)16(23)13-9-24-11(2)20-13/h9-10H,3-8H2,1-2H3
InChIKeyPZZPTVQDZITETE-UHFFFAOYSA-N
XLogP2.30
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 145980044
N-(2-methoxyethyl)-7-(1,3-thiazol-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56915971
N-allyl-2-cyclopropyl-7-(1,3-thiazol-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56886135
N~4~-(2-methoxyethyl)-7-(1,3-thiazol-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56915820
(2-Methylthiazol-4-yl)(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)methanone
CID 91631491
2-Ethyl-4-[[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole
CID 122134050
N-cyclopropyl-N-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 126890821
N-[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide
CID 137873340
1-(3-Fluoropyridin-2-yl)-4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1,4-diazepane
CID 138380165
5-fluoro-N-methyl-6-(propan-2-yl)-N-[1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-amine
CID 146078521
[4-(4-Methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155841754
(4-Ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,3-thiazol-4-yl)methanone
CID 97404767

Frequently Asked Questions

What is the IUPAC name of [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 138382606) is [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is CCc1ncnc(N2CCCN(C(=O)c3csc(C)n3)CC2)c1F.
What is the InChIKey of [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is PZZPTVQDZITETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5OS/c1-3-12-14(17)15(19-10-18-12)21-5-4-6-22(8-7-21)16(23)13-9-24-11(2)20-13/h9-10H,3-8H2,1-2H3.
What are the key properties of [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 349.44 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 138382606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).