[1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine

C16H18N4S — CID 103279221

IUPAC[1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1c1ncc2c(n1)-c1ccccc1SC2
InChIInChI=1S/C16H18N4S/c17-8-12-4-3-7-20(12)16-18-9-11-10-21-14-6-2-1-5-13(14)15(11)19-16/h1-2,5-6,9,12H,3-4,7-8,10,17H2
InChIKeyKHQYWLWYMWEOTO-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.68
Rot. Bonds2

About [1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine

[1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine (PubChem CID 103279221) has the molecular formula C16H18N4S and a molecular weight of 298.41 g/mol. Its IUPAC name is [1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine
PubChem CID103279221
Molecular FormulaC16H18N4S
Molecular Weight298.41 g/mol
Exact Mass298.13
IUPAC Name[1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1c1ncc2c(n1)-c1ccccc1SC2
InChIInChI=1S/C16H18N4S/c17-8-12-4-3-7-20(12)16-18-9-11-10-21-14-6-2-1-5-13(14)15(11)19-16/h1-2,5-6,9,12H,3-4,7-8,10,17H2
InChIKeyKHQYWLWYMWEOTO-UHFFFAOYSA-N
XLogP2.68
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 83837791
[1-[4-(furan-2-yl)-5-methylpyrimidin-2-yl]pyrrolidin-2-yl]methanamine
CID 103279211
[1-(5-ethyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 103279196
[1-(5-phenylpyrimidin-2-yl)piperidin-2-yl]methanamine
CID 103279108
[1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 71644678
N-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine
CID 63550137
[1-(6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 103279231
[1-(5-tert-butylpyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 103279190
[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 16643268
[1-(4-methyl-5-pentylpyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 103279282
[1-(5-bromopyrimidin-2-yl)piperidin-2-yl]methanamine
CID 63872286
[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 71638307

Frequently Asked Questions

What is the IUPAC name of [1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine?
The IUPAC name of [1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine (CID 103279221) is [1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine?
The canonical SMILES for [1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine is NCC1CCCN1c1ncc2c(n1)-c1ccccc1SC2.
What is the InChIKey of [1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine?
The InChIKey is KHQYWLWYMWEOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c17-8-12-4-3-7-20(12)16-18-9-11-10-21-14-6-2-1-5-13(14)15(11)19-16/h1-2,5-6,9,12H,3-4,7-8,10,17H2.
What are the key properties of [1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine?
[1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine has a molecular weight of 298.41 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 103279221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).