N-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine

C17H19N5OS — CID 154653982

IUPACN-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine
SMILESCSc1cnc(NCC2(CNc3nc4ccccc4o3)CC2)nc1
InChIInChI=1S/C17H19N5OS/c1-24-12-8-18-15(19-9-12)20-10-17(6-7-17)11-21-16-22-13-4-2-3-5-14(13)23-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyLKXXMPVBLPEALK-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.64
Rot. Bonds7

About N-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine

N-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine (PubChem CID 154653982) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine
PubChem CID154653982
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC NameN-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine
SMILESCSc1cnc(NCC2(CNc3nc4ccccc4o3)CC2)nc1
InChIInChI=1S/C17H19N5OS/c1-24-12-8-18-15(19-9-12)20-10-17(6-7-17)11-21-16-22-13-4-2-3-5-14(13)23-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyLKXXMPVBLPEALK-UHFFFAOYSA-N
XLogP3.64
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine (CID 154653982) is N-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine is CSc1cnc(NCC2(CNc3nc4ccccc4o3)CC2)nc1.
What is the InChIKey of N-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine?
The InChIKey is LKXXMPVBLPEALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-24-12-8-18-15(19-9-12)20-10-17(6-7-17)11-21-16-22-13-4-2-3-5-14(13)23-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of N-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine?
N-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine has a molecular weight of 341.44 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[(5-methylsulfanylpyrimidin-2-yl)amino]methyl]cyclopropyl]methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 154653982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).