2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane

C20H28N6O2S — CID 142518114

IUPAC2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane
SMILESC1COC1.CC1COCCN1c1cc(N)nc(-n2cnc3ccccc32)n1.CS
InChIInChI=1S/C16H18N6O.C3H6O.CH4S/c1-11-9-23-7-6-21(11)15-8-14(17)19-16(20-15)22-10-18-12-4-2-3-5-13(12)22;1-2-4-3-1;1-2/h2-5,8,10-11H,6-7,9H2,1H3,(H2,17,19,20);1-3H2;2H,1H3
InChIKeyFGCFUCKUXKVXPL-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.58
Rot. Bonds2

About 2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane

2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane (PubChem CID 142518114) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane
PubChem CID142518114
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC Name2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane
SMILESC1COC1.CC1COCCN1c1cc(N)nc(-n2cnc3ccccc32)n1.CS
InChIInChI=1S/C16H18N6O.C3H6O.CH4S/c1-11-9-23-7-6-21(11)15-8-14(17)19-16(20-15)22-10-18-12-4-2-3-5-13(12)22;1-2-4-3-1;1-2/h2-5,8,10-11H,6-7,9H2,1H3,(H2,17,19,20);1-3H2;2H,1H3
InChIKeyFGCFUCKUXKVXPL-UHFFFAOYSA-N
XLogP2.58
TPSA91.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 137405562
4-[2-(benzimidazol-1-yl)-6-(thiolan-2-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 142533170
2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498347
[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane
CID 137405601
2-(2-amino-6-methoxy-4-pyridinyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane
CID 142518032
2-tert-butyl-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine
CID 80966887
(2S,6R)-4-[2-(benzimidazol-1-yl)-6-[(2S,3R)-2,3-dimethylmorpholin-4-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 67550474
2-(benzimidazol-1-yl)-4-N-[(3S,4S)-3-methyloxan-4-yl]pyrimidine-4,5-diamine
CID 66970494
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
(3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine
CID 90226403
ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine
CID 142518116
6-(3-methylmorpholin-4-yl)pyridine-2,3-diamine
CID 79826016

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane?
The IUPAC name of 2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane (CID 142518114) is 2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane.
What is the SMILES notation for 2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane?
The canonical SMILES for 2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane is C1COC1.CC1COCCN1c1cc(N)nc(-n2cnc3ccccc32)n1.CS.
What is the InChIKey of 2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane?
The InChIKey is FGCFUCKUXKVXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O.C3H6O.CH4S/c1-11-9-23-7-6-21(11)15-8-14(17)19-16(20-15)22-10-18-12-4-2-3-5-13(12)22;1-2-4-3-1;1-2/h2-5,8,10-11H,6-7,9H2,1H3,(H2,17,19,20);1-3H2;2H,1H3.
What are the key properties of 2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane?
2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane has a molecular weight of 416.55 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methanethiol;oxetane is sourced from PubChem (CID 142518114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).