4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide

C24H28N6O3 — CID 164624520

IUPAC4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOCc1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)ncc1C(N)=O
InChIInChI=1S/C24H28N6O3/c1-30-9-8-15-11-21(33-3)20(10-17(15)13-30)28-24-26-12-18(22(25)31)23(29-24)27-19-7-5-4-6-16(19)14-32-2/h4-7,10-12H,8-9,13-14H2,1-3H3,(H2,25,31)(H2,26,27,28,29)
InChIKeyYLZWMXICXIAIOK-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.21
Rot. Bonds8

About 4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide

4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 164624520) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID164624520
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOCc1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)ncc1C(N)=O
InChIInChI=1S/C24H28N6O3/c1-30-9-8-15-11-21(33-3)20(10-17(15)13-30)28-24-26-12-18(22(25)31)23(29-24)27-19-7-5-4-6-16(19)14-32-2/h4-7,10-12H,8-9,13-14H2,1-3H3,(H2,25,31)(H2,26,27,28,29)
InChIKeyYLZWMXICXIAIOK-UHFFFAOYSA-N
XLogP3.21
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 164624520) is 4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COCc1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)ncc1C(N)=O.
What is the InChIKey of 4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is YLZWMXICXIAIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-30-9-8-15-11-21(33-3)20(10-17(15)13-30)28-24-26-12-18(22(25)31)23(29-24)27-19-7-5-4-6-16(19)14-32-2/h4-7,10-12H,8-9,13-14H2,1-3H3,(H2,25,31)(H2,26,27,28,29).
What are the key properties of 4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methoxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 164624520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).