N-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide

C20H19N7O2S — CID 47022313

IUPACN-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide
SMILESCc1oc2nc(SCc3nnnn3C3CC3)nc(NC(=O)c3ccccc3)c2c1C
InChIInChI=1S/C20H19N7O2S/c1-11-12(2)29-19-16(11)17(21-18(28)13-6-4-3-5-7-13)22-20(23-19)30-10-15-24-25-26-27(15)14-8-9-14/h3-7,14H,8-10H2,1-2H3,(H,21,22,23,28)
InChIKeyRWHIDRIWKHQRJT-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.71
Rot. Bonds6

About N-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide

N-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 47022313) has the molecular formula C20H19N7O2S and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide
PubChem CID47022313
Molecular FormulaC20H19N7O2S
Molecular Weight421.49 g/mol
Exact Mass421.13
IUPAC NameN-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide
SMILESCc1oc2nc(SCc3nnnn3C3CC3)nc(NC(=O)c3ccccc3)c2c1C
InChIInChI=1S/C20H19N7O2S/c1-11-12(2)29-19-16(11)17(21-18(28)13-6-4-3-5-7-13)22-20(23-19)30-10-15-24-25-26-27(15)14-8-9-14/h3-7,14H,8-10H2,1-2H3,(H,21,22,23,28)
InChIKeyRWHIDRIWKHQRJT-UHFFFAOYSA-N
XLogP3.71
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide (CID 47022313) is N-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide is Cc1oc2nc(SCc3nnnn3C3CC3)nc(NC(=O)c3ccccc3)c2c1C.
What is the InChIKey of N-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide?
The InChIKey is RWHIDRIWKHQRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2S/c1-11-12(2)29-19-16(11)17(21-18(28)13-6-4-3-5-7-13)22-20(23-19)30-10-15-24-25-26-27(15)14-8-9-14/h3-7,14H,8-10H2,1-2H3,(H,21,22,23,28).
What are the key properties of N-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide?
N-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 421.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 47022313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).