4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine

C12H21N5S — CID 80796760

IUPAC4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine
SMILESCCCNc1cc(N2CCCSCC2)nc(N)n1
InChIInChI=1S/C12H21N5S/c1-2-4-14-10-9-11(16-12(13)15-10)17-5-3-7-18-8-6-17/h9H,2-8H2,1H3,(H3,13,14,15,16)
InChIKeyUWHJOVXSYAVQAX-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.82
Rot. Bonds4

About 4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine

4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine (PubChem CID 80796760) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine
PubChem CID80796760
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine
SMILESCCCNc1cc(N2CCCSCC2)nc(N)n1
InChIInChI=1S/C12H21N5S/c1-2-4-14-10-9-11(16-12(13)15-10)17-5-3-7-18-8-6-17/h9H,2-8H2,1H3,(H3,13,14,15,16)
InChIKeyUWHJOVXSYAVQAX-UHFFFAOYSA-N
XLogP1.82
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-propyl-6-thiomorpholin-4-ylpyrimidin-4-amine
CID 80765301
6-(4-ethylpiperazin-1-yl)-4-N-propylpyrimidine-2,4-diamine
CID 80762545
4-N-methyl-6-thiomorpholin-4-ylpyrimidine-2,4-diamine
CID 80765741
6-(3-aminoazetidin-1-yl)-4-N-propylpyrimidine-2,4-diamine
CID 67157216
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-N-propylpyrimidine-2,4-diamine
CID 115563060
4-[2-amino-6-(propylamino)pyrimidin-4-yl]-1,4-diazepan-2-one
CID 80843065
2-[(2-amino-6-piperidin-1-ylpyrimidin-4-yl)amino]ethanol
CID 22613293
6-piperidin-1-yl-2-N,4-N-dipropylpyrimidine-2,4-diamine
CID 70171641
6-(4-ethyl-3-methylpiperazin-1-yl)-4-N-propylpyrimidine-2,4-diamine
CID 80834201
6-piperidin-1-yl-2-propan-2-yl-N-propylpyrimidin-4-amine
CID 80955496
6-(azocan-1-yl)-2-propan-2-yl-N-propylpyrimidin-4-amine
CID 80955490
4-N-(cyclopropylmethyl)-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 130324603

Frequently Asked Questions

What is the IUPAC name of 4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine (CID 80796760) is 4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine is CCCNc1cc(N2CCCSCC2)nc(N)n1.
What is the InChIKey of 4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine?
The InChIKey is UWHJOVXSYAVQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c1-2-4-14-10-9-11(16-12(13)15-10)17-5-3-7-18-8-6-17/h9H,2-8H2,1H3,(H3,13,14,15,16).
What are the key properties of 4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine?
4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine has a molecular weight of 267.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80796760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).