N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine

C19H18N4O2 — CID 97434392

IUPACN-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESc1cncc(-c2ccnc(NCC[C@H]3COc4ccccc4O3)n2)c1
InChIInChI=1S/C19H18N4O2/c1-2-6-18-17(5-1)24-13-15(25-18)7-10-21-19-22-11-8-16(23-19)14-4-3-9-20-12-14/h1-6,8-9,11-12,15H,7,10,13H2,(H,21,22,23)/t15-/m0/s1
InChIKeyZJRNWAYSHAAEEZ-HNNXBMFYSA-N
MW334.38 g/mol
LogP3.18
Rot. Bonds5

About N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine

N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 97434392) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine
PubChem CID97434392
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC NameN-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESc1cncc(-c2ccnc(NCC[C@H]3COc4ccccc4O3)n2)c1
InChIInChI=1S/C19H18N4O2/c1-2-6-18-17(5-1)24-13-15(25-18)7-10-21-19-22-11-8-16(23-19)14-4-3-9-20-12-14/h1-6,8-9,11-12,15H,7,10,13H2,(H,21,22,23)/t15-/m0/s1
InChIKeyZJRNWAYSHAAEEZ-HNNXBMFYSA-N
XLogP3.18
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,3,5-triazin-2-amine
CID 91787068
5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine
CID 42297772
5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine
CID 45210457
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
CID 10731942
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
CID 3403878
4-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 72938000
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 2545874
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-phenyl-2-pyridinyl)methyl]ethanamine
CID 67846112
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide
CID 95204163
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxypyrimidin-2-amine
CID 17459236
1-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]imidazolidin-2-one
CID 72894729
[6-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 134696530

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 97434392) is N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine is c1cncc(-c2ccnc(NCC[C@H]3COc4ccccc4O3)n2)c1.
What is the InChIKey of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is ZJRNWAYSHAAEEZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-2-6-18-17(5-1)24-13-15(25-18)7-10-21-19-22-11-8-16(23-19)14-4-3-9-20-12-14/h1-6,8-9,11-12,15H,7,10,13H2,(H,21,22,23)/t15-/m0/s1.
What are the key properties of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine?
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 334.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 97434392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).