6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine

C12H18ClN3S2 — CID 113489554

IUPAC6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(Cl)cc(NCC2CSCCS2)n1
InChIInChI=1S/C12H18ClN3S2/c1-8(2)12-15-10(13)5-11(16-12)14-6-9-7-17-3-4-18-9/h5,8-9H,3-4,6-7H2,1-2H3,(H,14,15,16)
InChIKeyQGHPQTXPRMUCFW-UHFFFAOYSA-N
MW303.88 g/mol
LogP3.51
Rot. Bonds4

About 6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine

6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine (PubChem CID 113489554) has the molecular formula C12H18ClN3S2 and a molecular weight of 303.88 g/mol. Its IUPAC name is 6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine
PubChem CID113489554
Molecular FormulaC12H18ClN3S2
Molecular Weight303.88 g/mol
Exact Mass303.06
IUPAC Name6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(Cl)cc(NCC2CSCCS2)n1
InChIInChI=1S/C12H18ClN3S2/c1-8(2)12-15-10(13)5-11(16-12)14-6-9-7-17-3-4-18-9/h5,8-9H,3-4,6-7H2,1-2H3,(H,14,15,16)
InChIKeyQGHPQTXPRMUCFW-UHFFFAOYSA-N
XLogP3.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.88
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrimidin-4-amine
CID 80950784
6-chloro-N-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-amine
CID 80953834
2-[[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 80951072
N-(1,4-dithian-2-ylmethyl)-6-methylpyrimidin-4-amine
CID 115689494
3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine
CID 102759928
2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid
CID 113489440
6-chloro-2-methyl-N-(thian-2-ylmethyl)pyrimidin-4-amine
CID 80612105
2-chloro-N-(1,4-dithian-2-ylmethyl)pyridin-4-amine
CID 103757201
1-(2,5-dichlorothiophen-3-yl)-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 113262622
6-chloro-N-(3-cyclopentylpropyl)-2-propan-2-ylpyrimidin-4-amine
CID 106013954
N-(2-bromoprop-2-enyl)-6-chloro-2-propan-2-ylpyrimidin-4-amine
CID 106195614
N-(1,4-dithian-2-ylmethyl)pyridin-2-amine
CID 115685335

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine (CID 113489554) is 6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine is CC(C)c1nc(Cl)cc(NCC2CSCCS2)n1.
What is the InChIKey of 6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is QGHPQTXPRMUCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3S2/c1-8(2)12-15-10(13)5-11(16-12)14-6-9-7-17-3-4-18-9/h5,8-9H,3-4,6-7H2,1-2H3,(H,14,15,16).
What are the key properties of 6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine?
6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 303.88 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 113489554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).