(5R)-4-N-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 164607256

IUPAC(5R)-4-N-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N(C)CCC2CCOCC2)nc2c1[S@](=O)CC2
InChIInChI=1S/C18H30N4O2S/c1-3-4-9-19-17-16-15(8-13-25(16)23)20-18(21-17)22(2)10-5-14-6-11-24-12-7-14/h14H,3-13H2,1-2H3,(H,19,20,21)/t25-/m1/s1
InChIKeyYAOKGQJNUHBSSS-RUZDIDTESA-N
MW366.53 g/mol
LogP2.61
Rot. Bonds8

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

(5R)-4-N-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 164607256) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is (5R)-4-N-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 Name(5R)-4-N-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID164607256
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name(5R)-4-N-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N(C)CCC2CCOCC2)nc2c1[S@](=O)CC2
InChIInChI=1S/C18H30N4O2S/c1-3-4-9-19-17-16-15(8-13-25(16)23)20-18(21-17)22(2)10-5-14-6-11-24-12-7-14/h14H,3-13H2,1-2H3,(H,19,20,21)/t25-/m1/s1
InChIKeyYAOKGQJNUHBSSS-RUZDIDTESA-N
XLogP2.61
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-N-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 (5R)-4-N-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine (CID 164607256) is (5R)-4-N-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 (5R)-4-N-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 (5R)-4-N-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine is CCCCNc1nc(N(C)CCC2CCOCC2)nc2c1[S@](=O)CC2.
What is the InChIKey of (5R)-4-N-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 YAOKGQJNUHBSSS-RUZDIDTESA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-3-4-9-19-17-16-15(8-13-25(16)23)20-18(21-17)22(2)10-5-14-6-11-24-12-7-14/h14H,3-13H2,1-2H3,(H,19,20,21)/t25-/m1/s1.
What are the key properties of (5R)-4-N-butyl-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
(5R)-4-N-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 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-N-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 164607256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).