6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

C14H14ClN3S — CID 62747102

IUPAC6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1ccc2c(c1)C(NCc1ccncn1)CCS2
InChIInChI=1S/C14H14ClN3S/c15-10-1-2-14-12(7-10)13(4-6-19-14)17-8-11-3-5-16-9-18-11/h1-3,5,7,9,13,17H,4,6,8H2
InChIKeyXAJACOGCNZZTKS-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.46
Rot. Bonds3

About 6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 62747102) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID62747102
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1ccc2c(c1)C(NCc1ccncn1)CCS2
InChIInChI=1S/C14H14ClN3S/c15-10-1-2-14-12(7-10)13(4-6-19-14)17-8-11-3-5-16-9-18-11/h1-3,5,7,9,13,17H,4,6,8H2
InChIKeyXAJACOGCNZZTKS-UHFFFAOYSA-N
XLogP3.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 62747102) is 6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is Clc1ccc2c(c1)C(NCc1ccncn1)CCS2.
What is the InChIKey of 6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is XAJACOGCNZZTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c15-10-1-2-14-12(7-10)13(4-6-19-14)17-8-11-3-5-16-9-18-11/h1-3,5,7,9,13,17H,4,6,8H2.
What are the key properties of 6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 291.81 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 62747102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).