[2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone

C17H16Cl2N4O2 — CID 151619529

IUPAC[2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESO=C(c1cnc(NCc2cc(Cl)ccc2Cl)nc1)N1CCC12COC2
InChIInChI=1S/C17H16Cl2N4O2/c18-13-1-2-14(19)11(5-13)6-20-16-21-7-12(8-22-16)15(24)23-4-3-17(23)9-25-10-17/h1-2,5,7-8H,3-4,6,9-10H2,(H,20,21,22)
InChIKeyQOFBQRMYUHYNCT-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.01
Rot. Bonds4

About [2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone

[2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone (PubChem CID 151619529) has the molecular formula C17H16Cl2N4O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is [2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone.

Molecular Properties

Compound Name[2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
PubChem CID151619529
Molecular FormulaC17H16Cl2N4O2
Molecular Weight379.25 g/mol
Exact Mass378.07
IUPAC Name[2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESO=C(c1cnc(NCc2cc(Cl)ccc2Cl)nc1)N1CCC12COC2
InChIInChI=1S/C17H16Cl2N4O2/c18-13-1-2-14(19)11(5-13)6-20-16-21-7-12(8-22-16)15(24)23-4-3-17(23)9-25-10-17/h1-2,5,7-8H,3-4,6,9-10H2,(H,20,21,22)
InChIKeyQOFBQRMYUHYNCT-UHFFFAOYSA-N
XLogP3.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
CID 71552942
4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 71552941
4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 71553012
2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)-4-(piperidin-4-ylamino)pyrimidine-5-carboxamide
CID 71553083
2-[(2,5-dichlorophenyl)methylamino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 71553084
N-[(2-chlorophenyl)methyl]-2-(dimethylamino)pyrimidine-5-carboxamide
CID 16028123
N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxypyrimidine-5-carboxamide
CID 53152265
4-(cyclohexylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 164618204
4-(cyclopropylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 164627715
[2-[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 150385494
(2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 150385495
(2R)-6-chloro-2-{[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile
CID 167436441

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The IUPAC name of [2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone (CID 151619529) is [2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone.
What is the SMILES notation for [2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The canonical SMILES for [2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone is O=C(c1cnc(NCc2cc(Cl)ccc2Cl)nc1)N1CCC12COC2.
What is the InChIKey of [2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The InChIKey is QOFBQRMYUHYNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2/c18-13-1-2-14(19)11(5-13)6-20-16-21-7-12(8-22-16)15(24)23-4-3-17(23)9-25-10-17/h1-2,5,7-8H,3-4,6,9-10H2,(H,20,21,22).
What are the key properties of [2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
[2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone has a molecular weight of 379.25 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone is sourced from PubChem (CID 151619529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).