[6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone

C23H28Cl2FN5O3 — CID 54674500

IUPAC[6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone
SMILESCOc1nc(Nc2ccc(Cl)c(Cl)c2)c(C)c(C(=O)N2CCC(NC3CCOCC3F)CC2)n1
InChIInChI=1S/C23H28Cl2FN5O3/c1-13-20(29-23(33-2)30-21(13)28-15-3-4-16(24)17(25)11-15)22(32)31-8-5-14(6-9-31)27-19-7-10-34-12-18(19)26/h3-4,11,14,18-19,27H,5-10,12H2,1-2H3,(H,28,29,30)
InChIKeyNRMKIOJKWXFQGD-UHFFFAOYSA-N
MW512.41 g/mol
LogP4.17
Rot. Bonds6

About [6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone

[6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone (PubChem CID 54674500) has the molecular formula C23H28Cl2FN5O3 and a molecular weight of 512.41 g/mol. Its IUPAC name is [6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone
PubChem CID54674500
Molecular FormulaC23H28Cl2FN5O3
Molecular Weight512.41 g/mol
Exact Mass511.16
IUPAC Name[6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone
SMILESCOc1nc(Nc2ccc(Cl)c(Cl)c2)c(C)c(C(=O)N2CCC(NC3CCOCC3F)CC2)n1
InChIInChI=1S/C23H28Cl2FN5O3/c1-13-20(29-23(33-2)30-21(13)28-15-3-4-16(24)17(25)11-15)22(32)31-8-5-14(6-9-31)27-19-7-10-34-12-18(19)26/h3-4,11,14,18-19,27H,5-10,12H2,1-2H3,(H,28,29,30)
InChIKeyNRMKIOJKWXFQGD-UHFFFAOYSA-N
XLogP4.17
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of [6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone (CID 54674500) is [6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for [6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for [6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone is COc1nc(Nc2ccc(Cl)c(Cl)c2)c(C)c(C(=O)N2CCC(NC3CCOCC3F)CC2)n1.
What is the InChIKey of [6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone?
The InChIKey is NRMKIOJKWXFQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2FN5O3/c1-13-20(29-23(33-2)30-21(13)28-15-3-4-16(24)17(25)11-15)22(32)31-8-5-14(6-9-31)27-19-7-10-34-12-18(19)26/h3-4,11,14,18-19,27H,5-10,12H2,1-2H3,(H,28,29,30).
What are the key properties of [6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone?
[6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone has a molecular weight of 512.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-dichloroanilino)-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 54674500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).