4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide

C22H24N4O3 — CID 3235288

IUPAC4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc(CNc2ccnc(-c3ccc(C(=O)N(C)C)cc3)n2)c(OC)c1
InChIInChI=1S/C22H24N4O3/c1-26(2)22(27)16-7-5-15(6-8-16)21-23-12-11-20(25-21)24-14-17-9-10-18(28-3)13-19(17)29-4/h5-13H,14H2,1-4H3,(H,23,24,25)
InChIKeyKHLSMKAEQABUGJ-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.47
Rot. Bonds7

About 4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide

4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide (PubChem CID 3235288) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide
PubChem CID3235288
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc(CNc2ccnc(-c3ccc(C(=O)N(C)C)cc3)n2)c(OC)c1
InChIInChI=1S/C22H24N4O3/c1-26(2)22(27)16-7-5-15(6-8-16)21-23-12-11-20(25-21)24-14-17-9-10-18(28-3)13-19(17)29-4/h5-13H,14H2,1-4H3,(H,23,24,25)
InChIKeyKHLSMKAEQABUGJ-UHFFFAOYSA-N
XLogP3.47
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide (CID 3235288) is 4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide is COc1ccc(CNc2ccnc(-c3ccc(C(=O)N(C)C)cc3)n2)c(OC)c1.
What is the InChIKey of 4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is KHLSMKAEQABUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-26(2)22(27)16-7-5-15(6-8-16)21-23-12-11-20(25-21)24-14-17-9-10-18(28-3)13-19(17)29-4/h5-13H,14H2,1-4H3,(H,23,24,25).
What are the key properties of 4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide?
4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 392.46 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 3235288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).