N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide

C21H21N5O2 — CID 66893848

IUPACN-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide
SMILESCOc1ccc(CNc2ncc(C=CC(=O)Nc3ccccc3N)cn2)cc1
InChIInChI=1S/C21H21N5O2/c1-28-17-9-6-15(7-10-17)12-23-21-24-13-16(14-25-21)8-11-20(27)26-19-5-3-2-4-18(19)22/h2-11,13-14H,12,22H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyVSIYZOJOVVBCJW-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.33
Rot. Bonds7

About N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide

N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide (PubChem CID 66893848) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide
PubChem CID66893848
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide
SMILESCOc1ccc(CNc2ncc(C=CC(=O)Nc3ccccc3N)cn2)cc1
InChIInChI=1S/C21H21N5O2/c1-28-17-9-6-15(7-10-17)12-23-21-24-13-16(14-25-21)8-11-20(27)26-19-5-3-2-4-18(19)22/h2-11,13-14H,12,22H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyVSIYZOJOVVBCJW-UHFFFAOYSA-N
XLogP3.33
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(2-aminophenyl)-3-[4-[(2-methoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893904
(E)-N-(2-aminophenyl)-3-[4-[(naphthalen-1-ylamino)methyl]phenyl]prop-2-enamide
CID 20785972
N-(2-aminophenyl)-3-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]prop-2-enamide
CID 66893989
(E)-N-(2-aminophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867841
N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide
CID 66893975
N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide
CID 66893923
(E)-N-(2-aminophenyl)-3-[4-[[3-(2-hydroxyethoxy)anilino]methyl]phenyl]prop-2-enamide
CID 20785981
(Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide
CID 46932634
N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide
CID 66893901
3-(4-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 668259
3-(4-methoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 5036068
(E)-N-(2-aminophenyl)-3-[3-(anilinomethyl)phenyl]prop-2-enamide
CID 139368358

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide (CID 66893848) is N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide is COc1ccc(CNc2ncc(C=CC(=O)Nc3ccccc3N)cn2)cc1.
What is the InChIKey of N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide?
The InChIKey is VSIYZOJOVVBCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-28-17-9-6-15(7-10-17)12-23-21-24-13-16(14-25-21)8-11-20(27)26-19-5-3-2-4-18(19)22/h2-11,13-14H,12,22H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide?
N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 375.43 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 66893848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).