(2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine

C18H20ClN5O — CID 99821872

IUPAC(2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine
SMILESCCCc1cc(N2CCO[C@@H](c3cccc(Cl)c3)C2)n2ncnc2n1
InChIInChI=1S/C18H20ClN5O/c1-2-4-15-10-17(24-18(22-15)20-12-21-24)23-7-8-25-16(11-23)13-5-3-6-14(19)9-13/h3,5-6,9-10,12,16H,2,4,7-8,11H2,1H3/t16-/m1/s1
InChIKeyFNTJTCMYNYUXKK-MRXNPFEDSA-N
MW357.85 g/mol
LogP3.31
Rot. Bonds4

About (2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine

(2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine (PubChem CID 99821872) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine
PubChem CID99821872
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name(2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine
SMILESCCCc1cc(N2CCO[C@@H](c3cccc(Cl)c3)C2)n2ncnc2n1
InChIInChI=1S/C18H20ClN5O/c1-2-4-15-10-17(24-18(22-15)20-12-21-24)23-7-8-25-16(11-23)13-5-3-6-14(19)9-13/h3,5-6,9-10,12,16H,2,4,7-8,11H2,1H3/t16-/m1/s1
InChIKeyFNTJTCMYNYUXKK-MRXNPFEDSA-N
XLogP3.31
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine?
The IUPAC name of (2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine (CID 99821872) is (2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine.
What is the SMILES notation for (2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine?
The canonical SMILES for (2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine is CCCc1cc(N2CCO[C@@H](c3cccc(Cl)c3)C2)n2ncnc2n1.
What is the InChIKey of (2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine?
The InChIKey is FNTJTCMYNYUXKK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-2-4-15-10-17(24-18(22-15)20-12-21-24)23-7-8-25-16(11-23)13-5-3-6-14(19)9-13/h3,5-6,9-10,12,16H,2,4,7-8,11H2,1H3/t16-/m1/s1.
What are the key properties of (2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine?
(2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine has a molecular weight of 357.85 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenyl)-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine is sourced from PubChem (CID 99821872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).