4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid

C12H17N3O2S — CID 103257952

IUPAC4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCC1CCCCS1
InChIInChI=1S/C12H17N3O2S/c16-12(17)10-6-14-8-15-11(10)7-13-5-9-3-1-2-4-18-9/h6,8-9,13H,1-5,7H2,(H,16,17)
InChIKeyYGYQPVBCXBVCRU-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.55
Rot. Bonds5

About 4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid

4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103257952) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103257952
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCC1CCCCS1
InChIInChI=1S/C12H17N3O2S/c16-12(17)10-6-14-8-15-11(10)7-13-5-9-3-1-2-4-18-9/h6,8-9,13H,1-5,7H2,(H,16,17)
InChIKeyYGYQPVBCXBVCRU-UHFFFAOYSA-N
XLogP1.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Butylamino)-4-methylpyrimidine-5-carboxylic acid
CID 66490403
2-(Cyclohexylamino)-4-methylpyrimidine-5-carboxylic acid
CID 66489782
2-(Propylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 65129117
4-(Difluoromethyl)-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 65129233
2-(Cyclopentylsulfanylmethyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid
CID 65140182
2-(Cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 65140882
2-(Butan-2-ylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 65141185
2-(Butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid
CID 65141336
2-(Cyclohexylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 65144359
2-(Cyclohexylsulfanylmethyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid
CID 65144457
2-(1,4-Dithian-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 79966263
4-(Difluoromethyl)-2-(1,4-dithian-2-yl)pyrimidine-5-carboxylic acid
CID 79966749

Frequently Asked Questions

What is the IUPAC name of 4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid (CID 103257952) is 4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CNCC1CCCCS1.
What is the InChIKey of 4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is YGYQPVBCXBVCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c16-12(17)10-6-14-8-15-11(10)7-13-5-9-3-1-2-4-18-9/h6,8-9,13H,1-5,7H2,(H,16,17).
What are the key properties of 4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid?
4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103257952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).