[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone

C23H29Cl2N5O2 — CID 46834033

IUPAC[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone
SMILESCc1c(NCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCCOCC2)CC1
InChIInChI=1S/C23H29Cl2N5O2/c1-16-21(27-15-28-22(16)26-14-17-3-4-19(24)20(25)13-17)23(31)30-8-5-18(6-9-30)29-7-2-11-32-12-10-29/h3-4,13,15,18H,2,5-12,14H2,1H3,(H,26,27,28)
InChIKeyUGWOYBYOOJEJKF-UHFFFAOYSA-N
MW478.42 g/mol
LogP4.03
Rot. Bonds5

About [6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone

[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone (PubChem CID 46834033) has the molecular formula C23H29Cl2N5O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is [6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone
PubChem CID46834033
Molecular FormulaC23H29Cl2N5O2
Molecular Weight478.42 g/mol
Exact Mass477.17
IUPAC Name[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone
SMILESCc1c(NCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCCOCC2)CC1
InChIInChI=1S/C23H29Cl2N5O2/c1-16-21(27-15-28-22(16)26-14-17-3-4-19(24)20(25)13-17)23(31)30-8-5-18(6-9-30)29-7-2-11-32-12-10-29/h3-4,13,15,18H,2,5-12,14H2,1H3,(H,26,27,28)
InChIKeyUGWOYBYOOJEJKF-UHFFFAOYSA-N
XLogP4.03
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone (CID 46834033) is [6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone is Cc1c(NCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCCOCC2)CC1.
What is the InChIKey of [6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone?
The InChIKey is UGWOYBYOOJEJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N5O2/c1-16-21(27-15-28-22(16)26-14-17-3-4-19(24)20(25)13-17)23(31)30-8-5-18(6-9-30)29-7-2-11-32-12-10-29/h3-4,13,15,18H,2,5-12,14H2,1H3,(H,26,27,28).
What are the key properties of [6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone?
[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone has a molecular weight of 478.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 46834033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).