2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide

C29H28ClN5O5 — CID 25218731

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)NC(C)Cc2ccc(Cl)cc2)c(OC)n1
InChIInChI=1S/C29H28ClN5O5/c1-17(12-18-4-7-20(30)8-5-18)33-27(36)22-15-32-29(31-14-19-6-10-23-24(13-19)40-16-39-23)35-26(22)21-9-11-25(37-2)34-28(21)38-3/h4-11,13,15,17H,12,14,16H2,1-3H3,(H,33,36)(H,31,32,35)
InChIKeyXKLYEDFEHKNGKN-UHFFFAOYSA-N
MW562.03 g/mol
LogP4.91
Rot. Bonds10

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide (PubChem CID 25218731) has the molecular formula C29H28ClN5O5 and a molecular weight of 562.03 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide
PubChem CID25218731
Molecular FormulaC29H28ClN5O5
Molecular Weight562.03 g/mol
Exact Mass561.18
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)NC(C)Cc2ccc(Cl)cc2)c(OC)n1
InChIInChI=1S/C29H28ClN5O5/c1-17(12-18-4-7-20(30)8-5-18)33-27(36)22-15-32-29(31-14-19-6-10-23-24(13-19)40-16-39-23)35-26(22)21-9-11-25(37-2)34-28(21)38-3/h4-11,13,15,17H,12,14,16H2,1-3H3,(H,33,36)(H,31,32,35)
InChIKeyXKLYEDFEHKNGKN-UHFFFAOYSA-N
XLogP4.91
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.03
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide (CID 25218731) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide is COc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)NC(C)Cc2ccc(Cl)cc2)c(OC)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide?
The InChIKey is XKLYEDFEHKNGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O5/c1-17(12-18-4-7-20(30)8-5-18)33-27(36)22-15-32-29(31-14-19-6-10-23-24(13-19)40-16-39-23)35-26(22)21-9-11-25(37-2)34-28(21)38-3/h4-11,13,15,17H,12,14,16H2,1-3H3,(H,33,36)(H,31,32,35).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide has a molecular weight of 562.03 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).