3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride

C24H30ClN5O3 — CID 66857509

IUPAC3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride
SMILESCOc1ccc(CCNc2nccc(-c3cccc(NC(=O)CC(C)N)c3)n2)cc1OC.Cl
InChIInChI=1S/C24H29N5O3.ClH/c1-16(25)13-23(30)28-19-6-4-5-18(15-19)20-10-12-27-24(29-20)26-11-9-17-7-8-21(31-2)22(14-17)32-3;/h4-8,10,12,14-16H,9,11,13,25H2,1-3H3,(H,28,30)(H,26,27,29);1H
InChIKeyQHDDBBFCFRNHPZ-UHFFFAOYSA-N
MW471.99 g/mol
LogP3.91
Rot. Bonds10

About 3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride

3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride (PubChem CID 66857509) has the molecular formula C24H30ClN5O3 and a molecular weight of 471.99 g/mol. Its IUPAC name is 3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride
PubChem CID66857509
Molecular FormulaC24H30ClN5O3
Molecular Weight471.99 g/mol
Exact Mass471.20
IUPAC Name3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride
SMILESCOc1ccc(CCNc2nccc(-c3cccc(NC(=O)CC(C)N)c3)n2)cc1OC.Cl
InChIInChI=1S/C24H29N5O3.ClH/c1-16(25)13-23(30)28-19-6-4-5-18(15-19)20-10-12-27-24(29-20)26-11-9-17-7-8-21(31-2)22(14-17)32-3;/h4-8,10,12,14-16H,9,11,13,25H2,1-3H3,(H,28,30)(H,26,27,29);1H
InChIKeyQHDDBBFCFRNHPZ-UHFFFAOYSA-N
XLogP3.91
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]pentanamide
CID 66859219
3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid
CID 68628144
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 58103381
1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one
CID 58103238
N'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide
CID 58103273
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103290
N-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]-3-methoxypropanamide
CID 70804281
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
N-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]-2-(dimethylamino)acetamide
CID 70804308
2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 115978129
N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide
CID 112984074
N-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]-4-(dimethylamino)butanamide
CID 70804283

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride?
The IUPAC name of 3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride (CID 66857509) is 3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride is COc1ccc(CCNc2nccc(-c3cccc(NC(=O)CC(C)N)c3)n2)cc1OC.Cl.
What is the InChIKey of 3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride?
The InChIKey is QHDDBBFCFRNHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3.ClH/c1-16(25)13-23(30)28-19-6-4-5-18(15-19)20-10-12-27-24(29-20)26-11-9-17-7-8-21(31-2)22(14-17)32-3;/h4-8,10,12,14-16H,9,11,13,25H2,1-3H3,(H,28,30)(H,26,27,29);1H.
What are the key properties of 3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride?
3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride has a molecular weight of 471.99 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride is sourced from PubChem (CID 66857509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).