[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C19H21ClN4O3 — CID 109310037

IUPAC[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1ccc(Nc2nccc(C(=O)N3CCC4(CC3)OCCO4)n2)cc1Cl
InChIInChI=1S/C19H21ClN4O3/c1-13-2-3-14(12-15(13)20)22-18-21-7-4-16(23-18)17(25)24-8-5-19(6-9-24)26-10-11-27-19/h2-4,7,12H,5-6,8-11H2,1H3,(H,21,22,23)
InChIKeyXGGYTOROGMPUSZ-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.16
Rot. Bonds3

About [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 109310037) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID109310037
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1ccc(Nc2nccc(C(=O)N3CCC4(CC3)OCCO4)n2)cc1Cl
InChIInChI=1S/C19H21ClN4O3/c1-13-2-3-14(12-15(13)20)22-18-21-7-4-16(23-18)17(25)24-8-5-19(6-9-24)26-10-11-27-19/h2-4,7,12H,5-6,8-11H2,1H3,(H,21,22,23)
InChIKeyXGGYTOROGMPUSZ-UHFFFAOYSA-N
XLogP3.16
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109310067
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-fluoroanilino)pyrimidin-4-yl]methanone
CID 109310030
[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312797
[2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300629
[2-(3,4-dimethylanilino)-4-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109173972
2-(3-chloro-4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313532
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58599486
1-[4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]phenyl]ethanone
CID 109215644
2-(3-chloro-4-methylanilino)-N-(3-chlorophenyl)pyrimidine-4-carboxamide
CID 109316874
[4-(2,3-dimethylanilino)-2-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109215610
[2-(3,5-dichloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298574
methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate
CID 109215649

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 109310037) is [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is Cc1ccc(Nc2nccc(C(=O)N3CCC4(CC3)OCCO4)n2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is XGGYTOROGMPUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-13-2-3-14(12-15(13)20)22-18-21-7-4-16(23-18)17(25)24-8-5-19(6-9-24)26-10-11-27-19/h2-4,7,12H,5-6,8-11H2,1H3,(H,21,22,23).
What are the key properties of [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 388.86 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 109310037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).