4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine

C18H18ClN3O2 — CID 23570307

IUPAC4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2cccc(C3=CCC4(CC3)OCCO4)c2)n1
InChIInChI=1S/C18H18ClN3O2/c19-16-11-15(21-17(20)22-16)14-3-1-2-13(10-14)12-4-6-18(7-5-12)23-8-9-24-18/h1-4,10-11H,5-9H2,(H2,20,21,22)
InChIKeyHKLZAGWWUGLPRQ-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.69
Rot. Bonds2

About 4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine

4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine (PubChem CID 23570307) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine
PubChem CID23570307
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2cccc(C3=CCC4(CC3)OCCO4)c2)n1
InChIInChI=1S/C18H18ClN3O2/c19-16-11-15(21-17(20)22-16)14-3-1-2-13(10-14)12-4-6-18(7-5-12)23-8-9-24-18/h1-4,10-11H,5-9H2,(H2,20,21,22)
InChIKeyHKLZAGWWUGLPRQ-UHFFFAOYSA-N
XLogP3.69
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Chloro-5-(2-ethoxyethyl)-6-phenylpyrimidin-2-amine
CID 13193135
2',4'-Dichloro-8'-methyl-8'-phenylspiro[1,3-dioxolane-2,6'-5,7-dihydroquinazoline]
CID 58075682
4-Benzyl-2,6-dichloro-5-(1,3-dioxolan-2-yl)pyrimidine
CID 58075790
4-(4-chlorophenyl)-6-[3-(tetrahydro-2H-pyran-2-yloxy)propyl]pyrimidine
CID 67397995
4-Chloro-5-(2,2-diethoxyethyl)-6-phenylpyrimidine
CID 89815127
4-Chloro-6-[4-(methoxymethoxy)-4-phenylbutyl]pyrimidin-2-amine
CID 159706169
4-Chloro-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-amine
CID 163243140
5-(3-Chlorophenyl)-6-[2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-diamine
CID 165155729
2,4-Dichloro-6-[4-(1,3-dioxolan-2-yl)phenyl]pyrimidine
CID 11536698
4-(4-Chlorophenyl)-2-(2-methoxyethoxy)-6-phenylpyrimidine
CID 27274520
4-Chloro-2-(oxolan-2-ylmethyl)-6-phenylpyrimidine
CID 43557461
2,4-Dichloro-6-[4-(2-methoxyethyl)phenyl]pyrimidine
CID 65711678

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine (CID 23570307) is 4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine is Nc1nc(Cl)cc(-c2cccc(C3=CCC4(CC3)OCCO4)c2)n1.
What is the InChIKey of 4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine?
The InChIKey is HKLZAGWWUGLPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c19-16-11-15(21-17(20)22-16)14-3-1-2-13(10-14)12-4-6-18(7-5-12)23-8-9-24-18/h1-4,10-11H,5-9H2,(H2,20,21,22).
What are the key properties of 4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine?
4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine has a molecular weight of 343.81 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 23570307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).