N-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide

C28H41N5O6Si — CID 69131107

IUPACN-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide
SMILESCCN(CCNC(C)C)c1nc(OC)c(NC(=O)C2OC(Oc3cc([Si](C)(C)C)ccc3C)=CC2=O)c(OC)n1
InChIInChI=1S/C28H41N5O6Si/c1-10-33(14-13-29-17(2)3)28-31-26(36-5)23(27(32-28)37-6)30-25(35)24-20(34)16-22(39-24)38-21-15-19(40(7,8)9)12-11-18(21)4/h11-12,15-17,24,29H,10,13-14H2,1-9H3,(H,30,35)
InChIKeyXNPBCIYYVIIPCL-UHFFFAOYSA-N
MW571.75 g/mol
LogP3.00
Rot. Bonds13

About N-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide

N-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide (PubChem CID 69131107) has the molecular formula C28H41N5O6Si and a molecular weight of 571.75 g/mol. Its IUPAC name is N-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide
PubChem CID69131107
Molecular FormulaC28H41N5O6Si
Molecular Weight571.75 g/mol
Exact Mass571.28
IUPAC NameN-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide
SMILESCCN(CCNC(C)C)c1nc(OC)c(NC(=O)C2OC(Oc3cc([Si](C)(C)C)ccc3C)=CC2=O)c(OC)n1
InChIInChI=1S/C28H41N5O6Si/c1-10-33(14-13-29-17(2)3)28-31-26(36-5)23(27(32-28)37-6)30-25(35)24-20(34)16-22(39-24)38-21-15-19(40(7,8)9)12-11-18(21)4/h11-12,15-17,24,29H,10,13-14H2,1-9H3,(H,30,35)
InChIKeyXNPBCIYYVIIPCL-UHFFFAOYSA-N
XLogP3.00
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.75
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide?
The IUPAC name of N-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide (CID 69131107) is N-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide.
What is the SMILES notation for N-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide?
The canonical SMILES for N-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide is CCN(CCNC(C)C)c1nc(OC)c(NC(=O)C2OC(Oc3cc([Si](C)(C)C)ccc3C)=CC2=O)c(OC)n1.
What is the InChIKey of N-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide?
The InChIKey is XNPBCIYYVIIPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O6Si/c1-10-33(14-13-29-17(2)3)28-31-26(36-5)23(27(32-28)37-6)30-25(35)24-20(34)16-22(39-24)38-21-15-19(40(7,8)9)12-11-18(21)4/h11-12,15-17,24,29H,10,13-14H2,1-9H3,(H,30,35).
What are the key properties of N-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide?
N-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide has a molecular weight of 571.75 g/mol, XLogP of 3.00, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide is sourced from PubChem (CID 69131107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).