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

C14H14ClN3O3 — CID 135380817

IUPAC6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc2c(c1CCNc1cc(Cl)ncn1)OCO2
InChIInChI=1S/C14H14ClN3O3/c1-19-10-2-3-11-14(21-8-20-11)9(10)4-5-16-13-6-12(15)17-7-18-13/h2-3,6-7H,4-5,8H2,1H3,(H,16,17,18)
InChIKeyHUWLZKQBFCPSNR-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.52
Rot. Bonds5

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

6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine (PubChem CID 135380817) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine
PubChem CID135380817
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc2c(c1CCNc1cc(Cl)ncn1)OCO2
InChIInChI=1S/C14H14ClN3O3/c1-19-10-2-3-11-14(21-8-20-11)9(10)4-5-16-13-6-12(15)17-7-18-13/h2-3,6-7H,4-5,8H2,1H3,(H,16,17,18)
InChIKeyHUWLZKQBFCPSNR-UHFFFAOYSA-N
XLogP2.52
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-N-[2-(5-methoxy-1-benzothiophen-4-yl)ethyl]pyrimidin-4-amine
CID 135380239
3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 142473088
1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-5-methoxynaphthalene-2-carbonitrile
CID 135380264
6-chloro-N-[2-(2-ethoxynaphthalen-1-yl)ethyl]pyrimidin-4-amine
CID 135380668
6-chloro-N-[2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]ethyl]pyrimidin-4-amine
CID 135381055
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
6-chloro-N-[2-(2-propoxynaphthalen-1-yl)ethyl]pyrimidin-4-amine
CID 135380074
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine
CID 135380621
6-chloro-N-[2-(4-chlorophenyl)ethyl]pyrimidin-4-amine
CID 60726986
N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine
CID 60727029
N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 56832156

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine (CID 135380817) is 6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine is COc1ccc2c(c1CCNc1cc(Cl)ncn1)OCO2.
What is the InChIKey of 6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine?
The InChIKey is HUWLZKQBFCPSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-19-10-2-3-11-14(21-8-20-11)9(10)4-5-16-13-6-12(15)17-7-18-13/h2-3,6-7H,4-5,8H2,1H3,(H,16,17,18).
What are the key properties of 6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine?
6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine has a molecular weight of 307.74 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(5-methoxy-1,3-benzodioxol-4-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 135380817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).