3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol

C18H23ClN4O2 — CID 91767503

IUPAC3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCCOc1ccc(Cl)cc1CN(C)c1cc(C2CC(O)C2)nc(N)n1
InChIInChI=1S/C18H23ClN4O2/c1-3-25-16-5-4-13(19)6-12(16)10-23(2)17-9-15(21-18(20)22-17)11-7-14(24)8-11/h4-6,9,11,14,24H,3,7-8,10H2,1-2H3,(H2,20,21,22)
InChIKeyGZQSMZWACFIXPD-UHFFFAOYSA-N
MW362.86 g/mol
LogP2.99
Rot. Bonds6

About 3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol

3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91767503) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91767503
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCCOc1ccc(Cl)cc1CN(C)c1cc(C2CC(O)C2)nc(N)n1
InChIInChI=1S/C18H23ClN4O2/c1-3-25-16-5-4-13(19)6-12(16)10-23(2)17-9-15(21-18(20)22-17)11-7-14(24)8-11/h4-6,9,11,14,24H,3,7-8,10H2,1-2H3,(H2,20,21,22)
InChIKeyGZQSMZWACFIXPD-UHFFFAOYSA-N
XLogP2.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91767503) is 3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol is CCOc1ccc(Cl)cc1CN(C)c1cc(C2CC(O)C2)nc(N)n1.
What is the InChIKey of 3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is GZQSMZWACFIXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-3-25-16-5-4-13(19)6-12(16)10-23(2)17-9-15(21-18(20)22-17)11-7-14(24)8-11/h4-6,9,11,14,24H,3,7-8,10H2,1-2H3,(H2,20,21,22).
What are the key properties of 3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 362.86 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[(5-chloro-2-ethoxyphenyl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91767503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).