N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine

C16H16ClN3O2 — CID 133432124

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine
SMILESClc1cc(NCCc2ccc3c(c2)OCO3)nc(C2CC2)n1
InChIInChI=1S/C16H16ClN3O2/c17-14-8-15(20-16(19-14)11-2-3-11)18-6-5-10-1-4-12-13(7-10)22-9-21-12/h1,4,7-8,11H,2-3,5-6,9H2,(H,18,19,20)
InChIKeyDUZSAWDSMUVYDH-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.39
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine (PubChem CID 133432124) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine
PubChem CID133432124
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine
SMILESClc1cc(NCCc2ccc3c(c2)OCO3)nc(C2CC2)n1
InChIInChI=1S/C16H16ClN3O2/c17-14-8-15(20-16(19-14)11-2-3-11)18-6-5-10-1-4-12-13(7-10)22-9-21-12/h1,4,7-8,11H,2-3,5-6,9H2,(H,18,19,20)
InChIKeyDUZSAWDSMUVYDH-UHFFFAOYSA-N
XLogP3.39
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine
CID 31537868
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 133358615
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112873047
4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289670
N-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 80953399
4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]butan-1-ol
CID 106842916
6-chloro-2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine
CID 80945775
N-[2-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine
CID 133431855
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
6-chloro-2-cyclopropyl-N-(2-ethylsulfonylethyl)pyrimidin-4-amine
CID 103880067
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 16581971

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine (CID 133432124) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine is Clc1cc(NCCc2ccc3c(c2)OCO3)nc(C2CC2)n1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine?
The InChIKey is DUZSAWDSMUVYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c17-14-8-15(20-16(19-14)11-2-3-11)18-6-5-10-1-4-12-13(7-10)22-9-21-12/h1,4,7-8,11H,2-3,5-6,9H2,(H,18,19,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine has a molecular weight of 317.78 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine is sourced from PubChem (CID 133432124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).