4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine

C18H30N4O2S — CID 138699214

IUPAC4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
SMILESCN(CCC1CCOCC1)c1nc2c(c(NC(C)(C)C)n1)S(=O)CC2
InChIInChI=1S/C18H30N4O2S/c1-18(2,3)21-16-15-14(8-12-25(15)23)19-17(20-16)22(4)9-5-13-6-10-24-11-7-13/h13H,5-12H2,1-4H3,(H,19,20,21)
InChIKeyKMOVYYLMBGGDCV-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.60
Rot. Bonds5

About 4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine

4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 138699214) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID138699214
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
SMILESCN(CCC1CCOCC1)c1nc2c(c(NC(C)(C)C)n1)S(=O)CC2
InChIInChI=1S/C18H30N4O2S/c1-18(2,3)21-16-15-14(8-12-25(15)23)19-17(20-16)22(4)9-5-13-6-10-24-11-7-13/h13H,5-12H2,1-4H3,(H,19,20,21)
InChIKeyKMOVYYLMBGGDCV-UHFFFAOYSA-N
XLogP2.60
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine (CID 138699214) is 4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine is CN(CCC1CCOCC1)c1nc2c(c(NC(C)(C)C)n1)S(=O)CC2.
What is the InChIKey of 4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is KMOVYYLMBGGDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-18(2,3)21-16-15-14(8-12-25(15)23)19-17(20-16)22(4)9-5-13-6-10-24-11-7-13/h13H,5-12H2,1-4H3,(H,19,20,21).
What are the key properties of 4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 366.53 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-tert-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 138699214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).