5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide

C27H36ClN5O6 — CID 90924488

IUPAC5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide
SMILESCOc1nc(NCCCN(C)C)nc(OC)c1NC(=O)c1ccc(Oc2c(C)cc(Cl)c(C(C)C)c2OC)o1
InChIInChI=1S/C27H36ClN5O6/c1-15(2)20-17(28)14-16(3)22(23(20)35-6)39-19-11-10-18(38-19)24(34)30-21-25(36-7)31-27(32-26(21)37-8)29-12-9-13-33(4)5/h10-11,14-15H,9,12-13H2,1-8H3,(H,30,34)(H,29,31,32)
InChIKeyYDXIWMAVYBZQRM-UHFFFAOYSA-N
MW562.07 g/mol
LogP5.59
Rot. Bonds13

About 5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide

5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide (PubChem CID 90924488) has the molecular formula C27H36ClN5O6 and a molecular weight of 562.07 g/mol. Its IUPAC name is 5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide
PubChem CID90924488
Molecular FormulaC27H36ClN5O6
Molecular Weight562.07 g/mol
Exact Mass561.24
IUPAC Name5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide
SMILESCOc1nc(NCCCN(C)C)nc(OC)c1NC(=O)c1ccc(Oc2c(C)cc(Cl)c(C(C)C)c2OC)o1
InChIInChI=1S/C27H36ClN5O6/c1-15(2)20-17(28)14-16(3)22(23(20)35-6)39-19-11-10-18(38-19)24(34)30-21-25(36-7)31-27(32-26(21)37-8)29-12-9-13-33(4)5/h10-11,14-15H,9,12-13H2,1-8H3,(H,30,34)(H,29,31,32)
InChIKeyYDXIWMAVYBZQRM-UHFFFAOYSA-N
XLogP5.59
TPSA120.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide?
The IUPAC name of 5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide (CID 90924488) is 5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide is COc1nc(NCCCN(C)C)nc(OC)c1NC(=O)c1ccc(Oc2c(C)cc(Cl)c(C(C)C)c2OC)o1.
What is the InChIKey of 5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide?
The InChIKey is YDXIWMAVYBZQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O6/c1-15(2)20-17(28)14-16(3)22(23(20)35-6)39-19-11-10-18(38-19)24(34)30-21-25(36-7)31-27(32-26(21)37-8)29-12-9-13-33(4)5/h10-11,14-15H,9,12-13H2,1-8H3,(H,30,34)(H,29,31,32).
What are the key properties of 5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide?
5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 562.07 g/mol, XLogP of 5.59, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-methoxy-6-methyl-3-propan-2-ylphenoxy)-N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 90924488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).