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

C20H32N4O3S — CID 138688042

IUPAC(5R)-2-N-ethyl-4-N-(oxan-4-yl)-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCN(CCC1CCOCC1)c1nc2c(c(NC3CCOCC3)n1)[S@](=O)CC2
InChIInChI=1S/C20H32N4O3S/c1-2-24(9-3-15-4-10-26-11-5-15)20-22-17-8-14-28(25)18(17)19(23-20)21-16-6-12-27-13-7-16/h15-16H,2-14H2,1H3,(H,21,22,23)/t28-/m1/s1
InChIKeyUXCHMVPQIGTLTL-MUUNZHRXSA-N
MW408.57 g/mol
LogP2.37
Rot. Bonds7

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

(5R)-2-N-ethyl-4-N-(oxan-4-yl)-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 138688042) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is (5R)-2-N-ethyl-4-N-(oxan-4-yl)-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name(5R)-2-N-ethyl-4-N-(oxan-4-yl)-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID138688042
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name(5R)-2-N-ethyl-4-N-(oxan-4-yl)-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCN(CCC1CCOCC1)c1nc2c(c(NC3CCOCC3)n1)[S@](=O)CC2
InChIInChI=1S/C20H32N4O3S/c1-2-24(9-3-15-4-10-26-11-5-15)20-22-17-8-14-28(25)18(17)19(23-20)21-16-6-12-27-13-7-16/h15-16H,2-14H2,1H3,(H,21,22,23)/t28-/m1/s1
InChIKeyUXCHMVPQIGTLTL-MUUNZHRXSA-N
XLogP2.37
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R)-2-N-ethyl-4-N-(oxan-4-yl)-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-N-ethyl-4-N-(oxan-4-yl)-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of (5R)-2-N-ethyl-4-N-(oxan-4-yl)-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine (CID 138688042) is (5R)-2-N-ethyl-4-N-(oxan-4-yl)-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 (5R)-2-N-ethyl-4-N-(oxan-4-yl)-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for (5R)-2-N-ethyl-4-N-(oxan-4-yl)-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine is CCN(CCC1CCOCC1)c1nc2c(c(NC3CCOCC3)n1)[S@](=O)CC2.
What is the InChIKey of (5R)-2-N-ethyl-4-N-(oxan-4-yl)-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is UXCHMVPQIGTLTL-MUUNZHRXSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-2-24(9-3-15-4-10-26-11-5-15)20-22-17-8-14-28(25)18(17)19(23-20)21-16-6-12-27-13-7-16/h15-16H,2-14H2,1H3,(H,21,22,23)/t28-/m1/s1.
What are the key properties of (5R)-2-N-ethyl-4-N-(oxan-4-yl)-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
(5R)-2-N-ethyl-4-N-(oxan-4-yl)-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 408.57 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-N-ethyl-4-N-(oxan-4-yl)-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 138688042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).