4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine

C13H22N4S — CID 80852928

IUPAC4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NCC2(C)CCCS2)ncn1
InChIInChI=1S/C13H22N4S/c1-3-6-14-11-8-12(17-10-16-11)15-9-13(2)5-4-7-18-13/h8,10H,3-7,9H2,1-2H3,(H2,14,15,16,17)
InChIKeyKVFRWWAPOJNFOM-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.00
Rot. Bonds6

About 4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine

4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80852928) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine
PubChem CID80852928
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NCC2(C)CCCS2)ncn1
InChIInChI=1S/C13H22N4S/c1-3-6-14-11-8-12(17-10-16-11)15-9-13(2)5-4-7-18-13/h8,10H,3-7,9H2,1-2H3,(H2,14,15,16,17)
InChIKeyKVFRWWAPOJNFOM-UHFFFAOYSA-N
XLogP3.00
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine (CID 80852928) is 4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine is CCCNc1cc(NCC2(C)CCCS2)ncn1.
What is the InChIKey of 4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is KVFRWWAPOJNFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-3-6-14-11-8-12(17-10-16-11)15-9-13(2)5-4-7-18-13/h8,10H,3-7,9H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine?
4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 266.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80852928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).