N-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine

C16H14ClN3 — CID 175394284

IUPACN-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine
SMILESCC#Cc1cc(Cl)cc2c1CC(Nc1ncccn1)C2
InChIInChI=1S/C16H14ClN3/c1-2-4-11-7-13(17)8-12-9-14(10-15(11)12)20-16-18-5-3-6-19-16/h3,5-8,14H,9-10H2,1H3,(H,18,19,20)
InChIKeyPWZYFOKWFAZSAZ-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.08
Rot. Bonds2

About N-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine

N-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine (PubChem CID 175394284) has the molecular formula C16H14ClN3 and a molecular weight of 283.76 g/mol. Its IUPAC name is N-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine
PubChem CID175394284
Molecular FormulaC16H14ClN3
Molecular Weight283.76 g/mol
Exact Mass283.09
IUPAC NameN-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine
SMILESCC#Cc1cc(Cl)cc2c1CC(Nc1ncccn1)C2
InChIInChI=1S/C16H14ClN3/c1-2-4-11-7-13(17)8-12-9-14(10-15(11)12)20-16-18-5-3-6-19-16/h3,5-8,14H,9-10H2,1H3,(H,18,19,20)
InChIKeyPWZYFOKWFAZSAZ-UHFFFAOYSA-N
XLogP3.08
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone
CID 166884407
6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile
CID 175388868
(2S)-6-chloro-2-[[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
CID 167436441
6-chloro-2-[(5-oxo-6-propan-2-yl-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile
CID 175377953
(2S)-6-chloro-2-[(6-ethyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile
CID 162384926
6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
CID 175377961
N-(5-ethoxy-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine
CID 175168213
(6-chloro-4-cyano-2,3-dihydro-1H-inden-2-yl)azanium chloride
CID 168792063
N-cyclobutylpyrimidin-2-amine
CID 45080152
[2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 172635906
N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-5-pyrazin-2-ylpyrimidin-2-amine
CID 162383920
N-[1-(2,3-dihydro-1H-inden-2-yl)azetidin-3-yl]pyrimidin-2-amine
CID 121184377

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine?
The IUPAC name of N-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine (CID 175394284) is N-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine is CC#Cc1cc(Cl)cc2c1CC(Nc1ncccn1)C2.
What is the InChIKey of N-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine?
The InChIKey is PWZYFOKWFAZSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3/c1-2-4-11-7-13(17)8-12-9-14(10-15(11)12)20-16-18-5-3-6-19-16/h3,5-8,14H,9-10H2,1H3,(H,18,19,20).
What are the key properties of N-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine?
N-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine has a molecular weight of 283.76 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 175394284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).